SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((...((....)).....))))))).....((.(((((....))))).))........................._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 6, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 46, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 45, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 44, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 43, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 41, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 40, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((...((....)).....))))))).....((.(((((....))))).))........................._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 6, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 46, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 45, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 44, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 43, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 41, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 40, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((...((....)).....))))))).....((.(((((....))))).))........................._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 6, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 46, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 45, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 44, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 43, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 41, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 40, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((...((....)).....))))))).....((.(((((....))))).))........................._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 6, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 46, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 45, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 44, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 43, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 41, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 40, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((...((....)).....))))))).....((.(((((....))))).))........................._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 6, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 46, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 45, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 44, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 43, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 41, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 40, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((...((....)).....))))))).....((.(((((....))))).))........................._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 6, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 46, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 45, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 44, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 43, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 41, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 40, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((...((....)).....))))))).....((.(((((....))))).))........................._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 6, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 46, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 45, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 44, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 43, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 41, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 40, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((...((....)).....))))))).....((.(((((....))))).))........................._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 6, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 46, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 45, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 44, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 43, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 41, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 40, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((...((....)).....))))))).....((.(((((....))))).))........................._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 6, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 46, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 45, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 44, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 43, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 41, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 40, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_os4-4a2f3fac/inputs/seq.fa: 1 curr_seq: _AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAGGAGCAGCGUGGAGGAUAACCGUUUGGCGUUGCGCGGUCUACACAGAUUGCUGUGGAGCUUUGUUAGGGUGUGUCGUCGUGGU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((...((....)).....))))))).....((.(((((....))))).))........................._ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 11, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 10, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 9, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 8, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 7, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 6, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 5, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 47, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 46, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 45, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 44, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 43, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 41, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 40, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 59 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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: -346.129248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.129248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129248 (E_RNA) where: Base-Base interactions energy: -15.033 where: short stacking energy: -15.033 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -346.129248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.129248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129248 (E_RNA) where: Base-Base interactions energy: -15.033 where: short stacking energy: -15.033 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -346.129248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.129248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129248 (E_RNA) where: Base-Base interactions energy: -15.033 where: short stacking energy: -15.033 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -346.129248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.129248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129248 (E_RNA) where: Base-Base interactions energy: -15.033 where: short stacking energy: -15.033 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -346.129248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.129248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129248 (E_RNA) where: Base-Base interactions energy: -15.033 where: short stacking energy: -15.033 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -346.129248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.129248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129248 (E_RNA) where: Base-Base interactions energy: -15.033 where: short stacking energy: -15.033 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -346.129248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.129248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129248 (E_RNA) where: Base-Base interactions energy: -15.033 where: short stacking energy: -15.033 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -346.129248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.129248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129248 (E_RNA) where: Base-Base interactions energy: -15.033 where: short stacking energy: -15.033 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -346.129248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.129248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129248 (E_RNA) where: Base-Base interactions energy: -15.033 where: short stacking energy: -15.033 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -346.129248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.129248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.129248 (E_RNA) where: Base-Base interactions energy: -15.033 where: short stacking energy: -15.033 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -478.084088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.084088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.084088 (E_RNA) where: Base-Base interactions energy: -210.638 where: short stacking energy: -210.638 Base-Backbone interact. energy: -0.063 local terms energy: -267.383483 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -61.218 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -431.032907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.032907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.032907 (E_RNA) where: Base-Base interactions energy: -200.889 where: short stacking energy: -172.713 Base-Backbone interact. energy: 1.114 local terms energy: -231.257655 where: bonds (distance) C4'-P energy: -59.687 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -403.420525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.420525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.420525 (E_RNA) where: Base-Base interactions energy: -165.935 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.110 local terms energy: -237.375715 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -37.687 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -433.468856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.468856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.868856 (E_RNA) where: Base-Base interactions energy: -206.316 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.715 local terms energy: -213.837949 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -366.864175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.864175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.864175 (E_RNA) where: Base-Base interactions energy: -159.394 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.149 local terms energy: -207.320989 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -373.005691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.005691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.605691 (E_RNA) where: Base-Base interactions energy: -162.547 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.453 local terms energy: -195.604897 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -358.099539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.099539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.699539 (E_RNA) where: Base-Base interactions energy: -151.770 where: short stacking energy: -98.416 Base-Backbone interact. energy: -0.518 local terms energy: -173.410914 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -393.904956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.904956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.704956 (E_RNA) where: Base-Base interactions energy: -174.903 where: short stacking energy: -107.813 Base-Backbone interact. energy: -0.366 local terms energy: -175.435819 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -13.963 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -344.803081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.803081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.803081 (E_RNA) where: Base-Base interactions energy: -167.208 where: short stacking energy: -98.717 Base-Backbone interact. energy: 1.315 local terms energy: -142.909724 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: 1.562 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -344.216533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.216533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.216533 (E_RNA) where: Base-Base interactions energy: -16.133 where: short stacking energy: -16.133 Base-Backbone interact. energy: -0.000 local terms energy: -328.083472 where: bonds (distance) C4'-P energy: -82.113 bonds (distance) P-C4' energy: -74.915 flat angles C4'-P-C4' energy: -62.479 flat angles P-C4'-P energy: -70.878 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -540.565224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.565224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.565224 (E_RNA) where: Base-Base interactions energy: -285.460 where: short stacking energy: -208.204 Base-Backbone interact. energy: -0.405 local terms energy: -254.699645 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -64.154 flat angles C4'-P-C4' energy: -54.316 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -511.652241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.652241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.052241 (E_RNA) where: Base-Base interactions energy: -279.518 where: short stacking energy: -183.798 Base-Backbone interact. energy: -0.671 local terms energy: -227.863335 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -451.694496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.694496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.694496 (E_RNA) where: Base-Base interactions energy: -222.754 where: short stacking energy: -175.459 Base-Backbone interact. energy: -0.227 local terms energy: -228.713606 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -455.230155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.230155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.230155 (E_RNA) where: Base-Base interactions energy: -201.571 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.938 local terms energy: -234.720873 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -406.391665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.391665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.591665 (E_RNA) where: Base-Base interactions energy: -201.811 where: short stacking energy: -159.534 Base-Backbone interact. energy: 0.230 local terms energy: -203.010107 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -59.077 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -414.507849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.507849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.107849 (E_RNA) where: Base-Base interactions energy: -205.557 where: short stacking energy: -117.654 Base-Backbone interact. energy: -1.656 local terms energy: -174.894063 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -403.612109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.612109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.412109 (E_RNA) where: Base-Base interactions energy: -178.852 where: short stacking energy: -127.657 Base-Backbone interact. energy: -1.777 local terms energy: -188.782982 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -483.068802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.068802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.668802 (E_RNA) where: Base-Base interactions energy: -261.587 where: short stacking energy: -121.129 Base-Backbone interact. energy: -0.366 local terms energy: -152.715516 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -406.078621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.078621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.478621 (E_RNA) where: Base-Base interactions energy: -185.056 where: short stacking energy: -117.877 Base-Backbone interact. energy: -0.629 local terms energy: -180.793339 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -243.050087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.050087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.450087 (E_RNA) where: Base-Base interactions energy: -87.343 where: short stacking energy: -69.479 Base-Backbone interact. energy: 4.531 local terms energy: -156.637905 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: 7.652 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -580.104191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.104191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104191 (E_RNA) where: Base-Base interactions energy: -311.046 where: short stacking energy: -240.028 Base-Backbone interact. energy: -0.168 local terms energy: -268.889856 where: bonds (distance) C4'-P energy: -58.125 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -567.606314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.606314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.606314 (E_RNA) where: Base-Base interactions energy: -317.484 where: short stacking energy: -202.461 Base-Backbone interact. energy: -0.770 local terms energy: -249.352208 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -458.126127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.126127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.726127 (E_RNA) where: Base-Base interactions energy: -236.580 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.450 local terms energy: -215.696757 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -512.150368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.150368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.750368 (E_RNA) where: Base-Base interactions energy: -257.062 where: short stacking energy: -143.940 Base-Backbone interact. energy: 0.211 local terms energy: -213.899019 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -546.834307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.834307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.434307 (E_RNA) where: Base-Base interactions energy: -298.619 where: short stacking energy: -135.132 Base-Backbone interact. energy: 3.130 local terms energy: -209.945313 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -61.187 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -21.386 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -390.273393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.273393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.873393 (E_RNA) where: Base-Base interactions energy: -169.624 where: short stacking energy: -116.772 Base-Backbone interact. energy: -0.616 local terms energy: -205.633916 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -577.859938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.859938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.259938 (E_RNA) where: Base-Base interactions energy: -296.177 where: short stacking energy: -138.059 Base-Backbone interact. energy: -1.406 local terms energy: -186.677223 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -434.628175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.628175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.228175 (E_RNA) where: Base-Base interactions energy: -214.988 where: short stacking energy: -107.671 Base-Backbone interact. energy: 2.702 local terms energy: -171.941594 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -458.476806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.476806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.076806 (E_RNA) where: Base-Base interactions energy: -221.920 where: short stacking energy: -104.120 Base-Backbone interact. energy: 3.170 local terms energy: -180.326720 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -48.221 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -16.901 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -263.914261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.914261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.714261 (E_RNA) where: Base-Base interactions energy: -93.137 where: short stacking energy: -58.437 Base-Backbone interact. energy: 0.407 local terms energy: -145.984148 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: 4.031 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -567.590729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.590729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590729 (E_RNA) where: Base-Base interactions energy: -303.205 where: short stacking energy: -218.763 Base-Backbone interact. energy: -0.816 local terms energy: -263.569153 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -573.707468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107468 (E_RNA) where: Base-Base interactions energy: -319.594 where: short stacking energy: -193.139 Base-Backbone interact. energy: -1.630 local terms energy: -248.883607 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -528.275002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.275002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.475002 (E_RNA) where: Base-Base interactions energy: -308.486 where: short stacking energy: -145.407 Base-Backbone interact. energy: -1.464 local terms energy: -216.524422 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -611.484954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.484954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.884954 (E_RNA) where: Base-Base interactions energy: -335.401 where: short stacking energy: -182.780 Base-Backbone interact. energy: -0.838 local terms energy: -235.645929 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -60.612 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -494.346394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.346394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.946394 (E_RNA) where: Base-Base interactions energy: -248.598 where: short stacking energy: -142.042 Base-Backbone interact. energy: -0.327 local terms energy: -204.022025 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -630.539350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.539350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.139350 (E_RNA) where: Base-Base interactions energy: -307.336 where: short stacking energy: -154.451 Base-Backbone interact. energy: -1.402 local terms energy: -226.401045 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -57.042 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -397.237429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.237429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.837429 (E_RNA) where: Base-Base interactions energy: -204.478 where: short stacking energy: -129.673 Base-Backbone interact. energy: -0.225 local terms energy: -178.134450 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -11.008 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -487.336841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.336841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.536841 (E_RNA) where: Base-Base interactions energy: -242.529 where: short stacking energy: -129.809 Base-Backbone interact. energy: -0.886 local terms energy: -179.121589 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -555.340495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.340495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.740495 (E_RNA) where: Base-Base interactions energy: -283.941 where: short stacking energy: -129.989 Base-Backbone interact. energy: 3.830 local terms energy: -199.629010 where: bonds (distance) C4'-P energy: -52.253 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -359.243182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.243182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.643182 (E_RNA) where: Base-Base interactions energy: -157.979 where: short stacking energy: -100.434 Base-Backbone interact. energy: 1.604 local terms energy: -163.268013 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -577.047974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.247974 (E_RNA) where: Base-Base interactions energy: -308.509 where: short stacking energy: -216.079 Base-Backbone interact. energy: -0.594 local terms energy: -257.145093 where: bonds (distance) C4'-P energy: -59.100 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -59.374 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -617.459716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.459716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.459716 (E_RNA) where: Base-Base interactions energy: -385.316 where: short stacking energy: -219.154 Base-Backbone interact. energy: -0.665 local terms energy: -231.478555 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -55.067 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -658.446106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.446106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.246106 (E_RNA) where: Base-Base interactions energy: -380.419 where: short stacking energy: -174.213 Base-Backbone interact. energy: -1.619 local terms energy: -224.208018 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -538.737836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.737836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.937836 (E_RNA) where: Base-Base interactions energy: -331.361 where: short stacking energy: -157.115 Base-Backbone interact. energy: -1.261 local terms energy: -195.315877 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -13.219 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -711.846172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.846172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.846172 (E_RNA) where: Base-Base interactions energy: -379.715 where: short stacking energy: -167.274 Base-Backbone interact. energy: -1.410 local terms energy: -222.721301 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -520.136411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.136411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.536411 (E_RNA) where: Base-Base interactions energy: -272.564 where: short stacking energy: -148.275 Base-Backbone interact. energy: 0.434 local terms energy: -199.406120 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -542.379646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.379646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.579646 (E_RNA) where: Base-Base interactions energy: -265.930 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.388 local terms energy: -211.261842 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -61.086 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -341.556863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.556863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.356863 (E_RNA) where: Base-Base interactions energy: -149.869 where: short stacking energy: -89.081 Base-Backbone interact. energy: -0.898 local terms energy: -147.589848 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -53.219 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: -43.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -666.920468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.920468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.120468 (E_RNA) where: Base-Base interactions energy: -363.876 where: short stacking energy: -169.719 Base-Backbone interact. energy: 1.777 local terms energy: -204.020868 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -52.808 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -431.747677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.747677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.547677 (E_RNA) where: Base-Base interactions energy: -214.800 where: short stacking energy: -107.070 Base-Backbone interact. energy: 1.296 local terms energy: -157.043211 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -618.595722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.595722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.195722 (E_RNA) where: Base-Base interactions energy: -341.967 where: short stacking energy: -208.028 Base-Backbone interact. energy: -0.482 local terms energy: -261.746249 where: bonds (distance) C4'-P energy: -59.009 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -747.937524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.937524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.137524 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -209.433 Base-Backbone interact. energy: -0.733 local terms energy: -245.977423 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -45.372 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -640.902539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.902539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.902539 (E_RNA) where: Base-Base interactions energy: -406.239 where: short stacking energy: -202.625 Base-Backbone interact. energy: 1.924 local terms energy: -236.587174 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -40.867 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -759.776809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.776809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.176809 (E_RNA) where: Base-Base interactions energy: -404.644 where: short stacking energy: -199.590 Base-Backbone interact. energy: -3.462 local terms energy: -240.070827 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -57.190 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -543.207590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.207590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.607590 (E_RNA) where: Base-Base interactions energy: -304.918 where: short stacking energy: -167.501 Base-Backbone interact. energy: -3.337 local terms energy: -222.352994 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: -12.600 (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: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -611.356132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.356132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556132 (E_RNA) where: Base-Base interactions energy: -354.242 where: short stacking energy: -175.315 Base-Backbone interact. energy: -0.813 local terms energy: -191.501327 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -452.259837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.259837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.059837 (E_RNA) where: Base-Base interactions energy: -214.215 where: short stacking energy: -118.674 Base-Backbone interact. energy: -1.475 local terms energy: -184.370014 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -56.005 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -9.905 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -720.008137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.008137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.608137 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -180.742 Base-Backbone interact. energy: -0.189 local terms energy: -217.373718 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -391.691945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.691945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.291945 (E_RNA) where: Base-Base interactions energy: -200.296 where: short stacking energy: -98.133 Base-Backbone interact. energy: 2.947 local terms energy: -143.943497 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -440.319583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.319583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.119583 (E_RNA) where: Base-Base interactions energy: -236.807 where: short stacking energy: -116.498 Base-Backbone interact. energy: 2.752 local terms energy: -145.064415 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -804.637008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.637008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.037008 (E_RNA) where: Base-Base interactions energy: -485.245 where: short stacking energy: -215.622 Base-Backbone interact. energy: -1.253 local terms energy: -251.538381 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -52.865 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -611.414978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.414978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.014978 (E_RNA) where: Base-Base interactions energy: -348.017 where: short stacking energy: -220.604 Base-Backbone interact. energy: -0.909 local terms energy: -248.088585 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -42.211 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -750.374103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.374103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.374103 (E_RNA) where: Base-Base interactions energy: -400.225 where: short stacking energy: -199.154 Base-Backbone interact. energy: 0.707 local terms energy: -242.856138 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -58.674 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -616.012517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.012517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.212517 (E_RNA) where: Base-Base interactions energy: -375.850 where: short stacking energy: -179.692 Base-Backbone interact. energy: -0.838 local terms energy: -228.525274 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -646.992085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.992085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.992085 (E_RNA) where: Base-Base interactions energy: -339.664 where: short stacking energy: -176.067 Base-Backbone interact. energy: 0.711 local terms energy: -245.038790 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -485.933946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.933946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.733946 (E_RNA) where: Base-Base interactions energy: -289.957 where: short stacking energy: -146.278 Base-Backbone interact. energy: 0.935 local terms energy: -189.711028 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -12.800 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -746.151119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.151119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.351119 (E_RNA) where: Base-Base interactions energy: -408.434 where: short stacking energy: -172.179 Base-Backbone interact. energy: -2.250 local terms energy: -225.667334 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -420.106634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.106634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.706634 (E_RNA) where: Base-Base interactions energy: -200.991 where: short stacking energy: -102.947 Base-Backbone interact. energy: 1.150 local terms energy: -169.865367 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -447.474690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.474690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.474690 (E_RNA) where: Base-Base interactions energy: -205.280 where: short stacking energy: -99.866 Base-Backbone interact. energy: 2.583 local terms energy: -181.777367 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -440.646037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.646037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.446037 (E_RNA) where: Base-Base interactions energy: -220.249 where: short stacking energy: -86.494 Base-Backbone interact. energy: -0.216 local terms energy: -140.981391 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -787.221316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.221316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.421316 (E_RNA) where: Base-Base interactions energy: -456.914 where: short stacking energy: -215.495 Base-Backbone interact. energy: -3.000 local terms energy: -253.507038 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -821.454380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.454380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.654380 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -218.788 Base-Backbone interact. energy: -1.454 local terms energy: -270.757244 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -42.356 tors. eta vs tors. theta energy: -61.085 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -594.148275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.148275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348275 (E_RNA) where: Base-Base interactions energy: -336.349 where: short stacking energy: -201.764 Base-Backbone interact. energy: 0.066 local terms energy: -238.064974 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: -19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -728.202832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.202832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.002832 (E_RNA) where: Base-Base interactions energy: -401.181 where: short stacking energy: -213.894 Base-Backbone interact. energy: -0.532 local terms energy: -265.289710 where: bonds (distance) C4'-P energy: -53.085 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -64.431 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -608.171761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.171761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.771761 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -167.235 Base-Backbone interact. energy: -1.101 local terms energy: -211.831522 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -790.296854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.296854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.096854 (E_RNA) where: Base-Base interactions energy: -447.592 where: short stacking energy: -197.145 Base-Backbone interact. energy: 0.678 local terms energy: -228.182582 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -514.752438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.752438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.552438 (E_RNA) where: Base-Base interactions energy: -313.671 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.167 local terms energy: -184.715175 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -447.495167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.495167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.095167 (E_RNA) where: Base-Base interactions energy: -212.985 where: short stacking energy: -121.012 Base-Backbone interact. energy: -0.451 local terms energy: -183.658827 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -470.515634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.515634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.315634 (E_RNA) where: Base-Base interactions energy: -261.441 where: short stacking energy: -133.001 Base-Backbone interact. energy: 0.182 local terms energy: -148.056497 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -11.998 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -534.434481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.434481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.234481 (E_RNA) where: Base-Base interactions energy: -287.415 where: short stacking energy: -127.263 Base-Backbone interact. energy: -1.584 local terms energy: -157.235754 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -831.653248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.653248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.653248 (E_RNA) where: Base-Base interactions energy: -462.205 where: short stacking energy: -240.114 Base-Backbone interact. energy: -0.420 local terms energy: -261.028072 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -788.177432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.177432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.977432 (E_RNA) where: Base-Base interactions energy: -476.917 where: short stacking energy: -214.589 Base-Backbone interact. energy: -1.035 local terms energy: -240.025022 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -779.519358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.519358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.719358 (E_RNA) where: Base-Base interactions energy: -448.876 where: short stacking energy: -223.224 Base-Backbone interact. energy: -1.368 local terms energy: -264.475480 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -56.983 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -561.378225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.378225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.778225 (E_RNA) where: Base-Base interactions energy: -306.288 where: short stacking energy: -175.088 Base-Backbone interact. energy: -1.655 local terms energy: -231.834492 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -55.971 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -818.047853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.047853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.847853 (E_RNA) where: Base-Base interactions energy: -478.198 where: short stacking energy: -208.716 Base-Backbone interact. energy: 0.263 local terms energy: -224.913239 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -547.727193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.727193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.327193 (E_RNA) where: Base-Base interactions energy: -304.290 where: short stacking energy: -144.339 Base-Backbone interact. energy: 4.229 local terms energy: -215.266612 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -24.453 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -526.282830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.282830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.082830 (E_RNA) where: Base-Base interactions energy: -322.125 where: short stacking energy: -154.548 Base-Backbone interact. energy: -1.363 local terms energy: -186.594469 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -495.856904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.856904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.256904 (E_RNA) where: Base-Base interactions energy: -252.789 where: short stacking energy: -120.045 Base-Backbone interact. energy: 0.248 local terms energy: -185.715734 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -601.528670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.528670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.328670 (E_RNA) where: Base-Base interactions energy: -294.069 where: short stacking energy: -132.183 Base-Backbone interact. energy: -0.371 local terms energy: -218.888650 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -451.322959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.322959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.122959 (E_RNA) where: Base-Base interactions energy: -241.816 where: short stacking energy: -116.485 Base-Backbone interact. energy: 1.648 local terms energy: -149.954424 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -859.001207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.001207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.201207 (E_RNA) where: Base-Base interactions energy: -482.821 where: short stacking energy: -230.342 Base-Backbone interact. energy: -2.793 local terms energy: -263.586739 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -811.949303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.949303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.149303 (E_RNA) where: Base-Base interactions energy: -497.062 where: short stacking energy: -219.192 Base-Backbone interact. energy: 0.856 local terms energy: -250.942907 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -63.440 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -761.513452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.513452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.313452 (E_RNA) where: Base-Base interactions energy: -457.586 where: short stacking energy: -211.824 Base-Backbone interact. energy: -2.553 local terms energy: -240.174750 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -889.484196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.484196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.284196 (E_RNA) where: Base-Base interactions energy: -512.874 where: short stacking energy: -231.519 Base-Backbone interact. energy: -0.137 local terms energy: -261.273635 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -64.645 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -554.781954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.781954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.581954 (E_RNA) where: Base-Base interactions energy: -316.761 where: short stacking energy: -143.017 Base-Backbone interact. energy: -2.899 local terms energy: -209.921574 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -529.204457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.204457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.004457 (E_RNA) where: Base-Base interactions energy: -310.498 where: short stacking energy: -157.301 Base-Backbone interact. energy: 0.952 local terms energy: -203.458607 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -516.425497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.425497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.425497 (E_RNA) where: Base-Base interactions energy: -275.392 where: short stacking energy: -136.628 Base-Backbone interact. energy: 0.439 local terms energy: -205.472810 where: bonds (distance) C4'-P energy: -51.566 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -651.267120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.267120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.067120 (E_RNA) where: Base-Base interactions energy: -350.499 where: short stacking energy: -165.272 Base-Backbone interact. energy: 0.735 local terms energy: -195.303072 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -430.228132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.228132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.028132 (E_RNA) where: Base-Base interactions energy: -212.374 where: short stacking energy: -109.500 Base-Backbone interact. energy: 0.338 local terms energy: -165.992213 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -444.322220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.322220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.122220 (E_RNA) where: Base-Base interactions energy: -232.715 where: short stacking energy: -121.936 Base-Backbone interact. energy: 0.134 local terms energy: -150.541028 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -878.084685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.084685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.684685 (E_RNA) where: Base-Base interactions energy: -486.436 where: short stacking energy: -224.298 Base-Backbone interact. energy: -0.349 local terms energy: -277.898855 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -62.936 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -826.005195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.005195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.805195 (E_RNA) where: Base-Base interactions energy: -514.914 where: short stacking energy: -218.590 Base-Backbone interact. energy: -0.587 local terms energy: -240.304422 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -56.583 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -946.487298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.487298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.087298 (E_RNA) where: Base-Base interactions energy: -560.891 where: short stacking energy: -253.052 Base-Backbone interact. energy: 0.476 local terms energy: -272.672243 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -69.824 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -793.790703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.790703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.990703 (E_RNA) where: Base-Base interactions energy: -487.859 where: short stacking energy: -206.309 Base-Backbone interact. energy: -0.131 local terms energy: -241.000724 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -57.606 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -590.356113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.356113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.356113 (E_RNA) where: Base-Base interactions energy: -337.585 where: short stacking energy: -146.814 Base-Backbone interact. energy: -2.831 local terms energy: -222.940573 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -560.429443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.429443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.229443 (E_RNA) where: Base-Base interactions energy: -355.278 where: short stacking energy: -152.586 Base-Backbone interact. energy: -1.602 local terms energy: -187.348959 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -673.366153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.366153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.166153 (E_RNA) where: Base-Base interactions energy: -356.927 where: short stacking energy: -174.161 Base-Backbone interact. energy: 0.582 local terms energy: -210.821735 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -438.610648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.610648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.010648 (E_RNA) where: Base-Base interactions energy: -220.577 where: short stacking energy: -120.920 Base-Backbone interact. energy: -1.391 local terms energy: -168.041950 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -476.849112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.849112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.449112 (E_RNA) where: Base-Base interactions energy: -261.087 where: short stacking energy: -121.914 Base-Backbone interact. energy: 6.202 local terms energy: -162.563868 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -419.988092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.988092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.988092 (E_RNA) where: Base-Base interactions energy: -192.268 where: short stacking energy: -88.947 Base-Backbone interact. energy: -0.677 local terms energy: -173.043035 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -875.638682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.638682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.038682 (E_RNA) where: Base-Base interactions energy: -503.440 where: short stacking energy: -246.672 Base-Backbone interact. energy: -0.759 local terms energy: -259.839489 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -973.434902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.434902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.234902 (E_RNA) where: Base-Base interactions energy: -567.055 where: short stacking energy: -269.167 Base-Backbone interact. energy: -1.774 local terms energy: -289.405100 where: bonds (distance) C4'-P energy: -60.268 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -83.041 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -793.368726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.368726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.168726 (E_RNA) where: Base-Base interactions energy: -484.525 where: short stacking energy: -205.357 Base-Backbone interact. energy: -2.698 local terms energy: -226.946377 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -809.749957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.749957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.949957 (E_RNA) where: Base-Base interactions energy: -497.884 where: short stacking energy: -214.848 Base-Backbone interact. energy: -2.139 local terms energy: -244.926973 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -554.589161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.589161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.189161 (E_RNA) where: Base-Base interactions energy: -324.010 where: short stacking energy: -175.442 Base-Backbone interact. energy: -1.690 local terms energy: -214.488932 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -766.865943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.865943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.265943 (E_RNA) where: Base-Base interactions energy: -427.604 where: short stacking energy: -193.049 Base-Backbone interact. energy: -0.251 local terms energy: -227.410629 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -538.784629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.784629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.384629 (E_RNA) where: Base-Base interactions energy: -326.386 where: short stacking energy: -163.997 Base-Backbone interact. energy: -3.182 local terms energy: -194.816882 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -53.873 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -517.684966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.684966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.684966 (E_RNA) where: Base-Base interactions energy: -266.993 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.820 local terms energy: -186.872277 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -435.298152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.298152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.898152 (E_RNA) where: Base-Base interactions energy: -212.377 where: short stacking energy: -124.770 Base-Backbone interact. energy: 5.127 local terms energy: -177.648284 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -471.148712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.148712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.348712 (E_RNA) where: Base-Base interactions energy: -233.133 where: short stacking energy: -111.539 Base-Backbone interact. energy: -0.281 local terms energy: -172.935066 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -43.899 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -991.251419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.251419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.051419 (E_RNA) where: Base-Base interactions energy: -591.705 where: short stacking energy: -259.269 Base-Backbone interact. energy: -3.093 local terms energy: -281.253729 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -74.676 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -861.139169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.139169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.739169 (E_RNA) where: Base-Base interactions energy: -481.186 where: short stacking energy: -243.334 Base-Backbone interact. energy: -1.176 local terms energy: -265.376376 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -65.649 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -803.477206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.477206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.477206 (E_RNA) where: Base-Base interactions energy: -483.457 where: short stacking energy: -212.724 Base-Backbone interact. energy: -0.618 local terms energy: -238.402873 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -830.496611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.496611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.896611 (E_RNA) where: Base-Base interactions energy: -516.201 where: short stacking energy: -243.496 Base-Backbone interact. energy: -1.786 local terms energy: -245.909271 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -67.763 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -780.429784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.429784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.229784 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -197.662 Base-Backbone interact. energy: -0.315 local terms energy: -237.258877 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -538.220308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.220308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.420308 (E_RNA) where: Base-Base interactions energy: -312.067 where: short stacking energy: -141.409 Base-Backbone interact. energy: -2.062 local terms energy: -213.291053 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -541.000261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.000261 (E_RNA) where: Base-Base interactions energy: -299.557 where: short stacking energy: -149.550 Base-Backbone interact. energy: 1.838 local terms energy: -180.281235 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -544.861466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.861466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.261466 (E_RNA) where: Base-Base interactions energy: -309.624 where: short stacking energy: -129.583 Base-Backbone interact. energy: -0.966 local terms energy: -194.671354 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -503.957621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.957621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.957621 (E_RNA) where: Base-Base interactions energy: -247.494 where: short stacking energy: -129.656 Base-Backbone interact. energy: 1.871 local terms energy: -195.334639 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -467.053718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.053718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.853718 (E_RNA) where: Base-Base interactions energy: -236.358 where: short stacking energy: -92.357 Base-Backbone interact. energy: -0.842 local terms energy: -159.653690 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1006.287065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.287065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.887065 (E_RNA) where: Base-Base interactions energy: -606.527 where: short stacking energy: -267.378 Base-Backbone interact. energy: -1.408 local terms energy: -284.951902 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -888.452123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.452123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.252123 (E_RNA) where: Base-Base interactions energy: -507.603 where: short stacking energy: -248.930 Base-Backbone interact. energy: 2.643 local terms energy: -268.292462 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -782.814095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.814095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.814095 (E_RNA) where: Base-Base interactions energy: -477.016 where: short stacking energy: -212.404 Base-Backbone interact. energy: -2.148 local terms energy: -231.650021 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -57.332 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -866.419423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.419423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.019423 (E_RNA) where: Base-Base interactions energy: -499.136 where: short stacking energy: -208.967 Base-Backbone interact. energy: -1.355 local terms energy: -252.527947 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -749.767281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.767281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.167281 (E_RNA) where: Base-Base interactions energy: -452.019 where: short stacking energy: -186.777 Base-Backbone interact. energy: -0.511 local terms energy: -230.637470 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -635.894702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.894702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.894702 (E_RNA) where: Base-Base interactions energy: -328.954 where: short stacking energy: -173.885 Base-Backbone interact. energy: -1.786 local terms energy: -242.154216 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -55.421 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -518.766617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.766617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.566617 (E_RNA) where: Base-Base interactions energy: -301.669 where: short stacking energy: -135.545 Base-Backbone interact. energy: -1.075 local terms energy: -208.822775 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -508.754738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.754738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.554738 (E_RNA) where: Base-Base interactions energy: -249.414 where: short stacking energy: -132.942 Base-Backbone interact. energy: -1.097 local terms energy: -197.043689 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -538.409747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.409747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.009747 (E_RNA) where: Base-Base interactions energy: -304.222 where: short stacking energy: -128.087 Base-Backbone interact. energy: -1.643 local terms energy: -182.144218 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -459.892661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.892661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.492661 (E_RNA) where: Base-Base interactions energy: -231.023 where: short stacking energy: -115.781 Base-Backbone interact. energy: 1.223 local terms energy: -179.691840 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1025.264246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.264246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.064246 (E_RNA) where: Base-Base interactions energy: -615.863 where: short stacking energy: -285.603 Base-Backbone interact. energy: -0.295 local terms energy: -293.906292 where: bonds (distance) C4'-P energy: -58.940 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -64.580 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -74.839 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -870.730903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.730903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.530903 (E_RNA) where: Base-Base interactions energy: -476.383 where: short stacking energy: -226.516 Base-Backbone interact. energy: -1.057 local terms energy: -278.090322 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -64.099 flat angles P-C4'-P energy: -43.016 tors. eta vs tors. theta energy: -57.054 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -900.273479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.273479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.073479 (E_RNA) where: Base-Base interactions energy: -537.683 where: short stacking energy: -238.134 Base-Backbone interact. energy: -1.564 local terms energy: -245.827254 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -752.617908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.617908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.817908 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -205.623 Base-Backbone interact. energy: -1.349 local terms energy: -238.508457 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -748.728741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.728741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.128741 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -186.749 Base-Backbone interact. energy: -1.940 local terms energy: -261.480203 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -40.482 tors. eta vs tors. theta energy: -54.925 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -610.210827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.210827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010827 (E_RNA) where: Base-Base interactions energy: -313.719 where: short stacking energy: -170.949 Base-Backbone interact. energy: -1.275 local terms energy: -234.016361 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -524.603887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.603887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.003887 (E_RNA) where: Base-Base interactions energy: -315.076 where: short stacking energy: -165.497 Base-Backbone interact. energy: -1.188 local terms energy: -204.739227 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -526.690139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.690139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.690139 (E_RNA) where: Base-Base interactions energy: -269.587 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.917 local terms energy: -193.186029 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -644.036413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.036413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.836413 (E_RNA) where: Base-Base interactions energy: -369.694 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.833 local terms energy: -194.310003 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -455.435132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.435132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.835132 (E_RNA) where: Base-Base interactions energy: -238.137 where: short stacking energy: -110.457 Base-Backbone interact. energy: -1.714 local terms energy: -166.984100 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1037.206084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.206084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.006084 (E_RNA) where: Base-Base interactions energy: -636.956 where: short stacking energy: -289.690 Base-Backbone interact. energy: -0.999 local terms energy: -284.050808 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -46.181 tors. eta vs tors. theta energy: -77.541 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -869.683449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.683449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.483449 (E_RNA) where: Base-Base interactions energy: -491.848 where: short stacking energy: -233.995 Base-Backbone interact. energy: -1.120 local terms energy: -261.515472 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -916.277830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.277830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.077830 (E_RNA) where: Base-Base interactions energy: -543.647 where: short stacking energy: -251.268 Base-Backbone interact. energy: 0.661 local terms energy: -258.092159 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -65.335 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -762.486929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.486929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.086929 (E_RNA) where: Base-Base interactions energy: -459.972 where: short stacking energy: -214.201 Base-Backbone interact. energy: 2.260 local terms energy: -236.375503 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -59.152 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -694.503063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.503063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.503063 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -183.388 Base-Backbone interact. energy: -0.993 local terms energy: -222.942962 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -596.415555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.415555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.615555 (E_RNA) where: Base-Base interactions energy: -315.652 where: short stacking energy: -185.597 Base-Backbone interact. energy: -0.305 local terms energy: -206.658031 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -500.061498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.061498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.861498 (E_RNA) where: Base-Base interactions energy: -302.244 where: short stacking energy: -146.633 Base-Backbone interact. energy: 0.276 local terms energy: -190.893739 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -643.159999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.159999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.159999 (E_RNA) where: Base-Base interactions energy: -347.720 where: short stacking energy: -150.819 Base-Backbone interact. energy: 0.194 local terms energy: -214.633878 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -520.752938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.752938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.952938 (E_RNA) where: Base-Base interactions energy: -282.382 where: short stacking energy: -132.840 Base-Backbone interact. energy: 0.492 local terms energy: -174.063739 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -457.181692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.181692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.181692 (E_RNA) where: Base-Base interactions energy: -245.076 where: short stacking energy: -129.183 Base-Backbone interact. energy: -1.693 local terms energy: -156.413280 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1038.238014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.238014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.038014 (E_RNA) where: Base-Base interactions energy: -628.746 where: short stacking energy: -281.728 Base-Backbone interact. energy: 0.138 local terms energy: -294.430700 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -40.104 tors. eta vs tors. theta energy: -79.774 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -843.387475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.387475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.187475 (E_RNA) where: Base-Base interactions energy: -463.922 where: short stacking energy: -225.608 Base-Backbone interact. energy: 0.765 local terms energy: -265.030303 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -39.239 tors. eta vs tors. theta energy: -55.250 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -911.096482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.096482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.896482 (E_RNA) where: Base-Base interactions energy: -544.167 where: short stacking energy: -241.678 Base-Backbone interact. energy: -2.979 local terms energy: -248.750874 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -56.434 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -825.006000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.006000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.406000 (E_RNA) where: Base-Base interactions energy: -504.658 where: short stacking energy: -211.872 Base-Backbone interact. energy: -0.872 local terms energy: -252.875411 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -56.975 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -54.622 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -676.260817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.260817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.060817 (E_RNA) where: Base-Base interactions energy: -369.553 where: short stacking energy: -172.647 Base-Backbone interact. energy: -2.409 local terms energy: -216.098766 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -621.765436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.765436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.965436 (E_RNA) where: Base-Base interactions energy: -341.280 where: short stacking energy: -195.669 Base-Backbone interact. energy: 1.497 local terms energy: -217.182879 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -656.399966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.399966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.599966 (E_RNA) where: Base-Base interactions energy: -376.459 where: short stacking energy: -146.139 Base-Backbone interact. energy: -0.901 local terms energy: -187.240514 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -443.980819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.980819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.380819 (E_RNA) where: Base-Base interactions energy: -263.073 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.105 local terms energy: -177.203227 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -508.973842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.973842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.573842 (E_RNA) where: Base-Base interactions energy: -271.634 where: short stacking energy: -128.016 Base-Backbone interact. energy: -0.768 local terms energy: -177.171945 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -574.473236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.473236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.873236 (E_RNA) where: Base-Base interactions energy: -283.692 where: short stacking energy: -128.776 Base-Backbone interact. energy: -2.137 local terms energy: -195.044824 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: -93.600 (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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1039.394364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.394364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.794364 (E_RNA) where: Base-Base interactions energy: -631.243 where: short stacking energy: -283.980 Base-Backbone interact. energy: -2.020 local terms energy: -294.531282 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -67.727 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -80.087 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -949.210097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.210097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.810097 (E_RNA) where: Base-Base interactions energy: -562.955 where: short stacking energy: -244.660 Base-Backbone interact. energy: -0.762 local terms energy: -272.093368 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -65.277 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -852.157789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.157789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.757789 (E_RNA) where: Base-Base interactions energy: -475.057 where: short stacking energy: -244.628 Base-Backbone interact. energy: 1.556 local terms energy: -265.256722 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -60.770 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -818.427200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.427200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.627200 (E_RNA) where: Base-Base interactions energy: -524.534 where: short stacking energy: -232.020 Base-Backbone interact. energy: -1.302 local terms energy: -227.790360 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -682.009649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.009649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.409649 (E_RNA) where: Base-Base interactions energy: -359.150 where: short stacking energy: -181.012 Base-Backbone interact. energy: -1.520 local terms energy: -236.739576 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -60.367 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -764.301495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.301495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.901495 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -209.115 Base-Backbone interact. energy: -0.772 local terms energy: -239.301667 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -58.260 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -565.104889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.104889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.304889 (E_RNA) where: Base-Base interactions energy: -288.590 where: short stacking energy: -152.997 Base-Backbone interact. energy: 0.277 local terms energy: -211.991806 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -535.831326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.831326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.831326 (E_RNA) where: Base-Base interactions energy: -275.792 where: short stacking energy: -133.050 Base-Backbone interact. energy: -0.422 local terms energy: -196.617395 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: -63.000 (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: 19 Temperature: 1.300000 Total energy: -458.371696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.371696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.971696 (E_RNA) where: Base-Base interactions energy: -268.095 where: short stacking energy: -118.088 Base-Backbone interact. energy: 0.134 local terms energy: -167.010778 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: -23.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -624.053477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.053477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.853477 (E_RNA) where: Base-Base interactions energy: -349.731 where: short stacking energy: -134.407 Base-Backbone interact. energy: -0.444 local terms energy: -167.678116 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1044.983688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.983688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.783688 (E_RNA) where: Base-Base interactions energy: -634.321 where: short stacking energy: -305.864 Base-Backbone interact. energy: -0.129 local terms energy: -295.333685 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -63.203 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -87.576 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -939.938642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.938642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.538642 (E_RNA) where: Base-Base interactions energy: -551.982 where: short stacking energy: -252.455 Base-Backbone interact. energy: -2.126 local terms energy: -272.430281 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -69.042 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -881.131322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.131322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.931322 (E_RNA) where: Base-Base interactions energy: -512.259 where: short stacking energy: -241.991 Base-Backbone interact. energy: -1.266 local terms energy: -252.406300 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -65.118 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -814.805022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.805022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.205022 (E_RNA) where: Base-Base interactions energy: -490.968 where: short stacking energy: -215.704 Base-Backbone interact. energy: -1.617 local terms energy: -255.620667 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -59.616 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -767.722158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.722158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.322158 (E_RNA) where: Base-Base interactions energy: -451.302 where: short stacking energy: -209.470 Base-Backbone interact. energy: 0.085 local terms energy: -230.105161 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -659.815692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.815692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.615692 (E_RNA) where: Base-Base interactions energy: -370.494 where: short stacking energy: -176.114 Base-Backbone interact. energy: -1.747 local terms energy: -208.375420 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -53.207 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -565.184996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.184996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.384996 (E_RNA) where: Base-Base interactions energy: -303.203 where: short stacking energy: -144.034 Base-Backbone interact. energy: -2.399 local terms energy: -194.782658 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -484.914423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.914423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.314423 (E_RNA) where: Base-Base interactions energy: -273.604 where: short stacking energy: -142.999 Base-Backbone interact. energy: 1.512 local terms energy: -164.222524 where: bonds (distance) C4'-P energy: -39.815 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -651.113490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.113490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.113490 (E_RNA) where: Base-Base interactions energy: -333.711 where: short stacking energy: -154.815 Base-Backbone interact. energy: -1.836 local terms energy: -207.566776 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -402.168718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.168718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.368718 (E_RNA) where: Base-Base interactions energy: -223.149 where: short stacking energy: -114.815 Base-Backbone interact. energy: 0.771 local terms energy: -168.990977 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1047.977857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.977857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.577857 (E_RNA) where: Base-Base interactions energy: -634.957 where: short stacking energy: -298.848 Base-Backbone interact. energy: -0.364 local terms energy: -299.256858 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -50.037 tors. eta vs tors. theta energy: -82.857 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -910.703161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.703161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.103161 (E_RNA) where: Base-Base interactions energy: -530.719 where: short stacking energy: -236.231 Base-Backbone interact. energy: -1.095 local terms energy: -267.289636 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -927.981811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.981811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.381811 (E_RNA) where: Base-Base interactions energy: -562.062 where: short stacking energy: -249.877 Base-Backbone interact. energy: -3.250 local terms energy: -251.069822 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -63.465 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -826.673644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.673644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.873644 (E_RNA) where: Base-Base interactions energy: -505.508 where: short stacking energy: -228.747 Base-Backbone interact. energy: -1.741 local terms energy: -254.624191 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -52.847 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -789.183759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.183759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.583759 (E_RNA) where: Base-Base interactions energy: -473.276 where: short stacking energy: -228.778 Base-Backbone interact. energy: 0.968 local terms energy: -232.274921 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -683.944440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.944440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.544440 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -163.436 Base-Backbone interact. energy: 0.814 local terms energy: -225.497067 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -600.695954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.695954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.895954 (E_RNA) where: Base-Base interactions energy: -326.926 where: short stacking energy: -181.579 Base-Backbone interact. energy: -0.953 local terms energy: -208.016804 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -751.192934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.192934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.792934 (E_RNA) where: Base-Base interactions energy: -428.430 where: short stacking energy: -189.779 Base-Backbone interact. energy: -0.984 local terms energy: -208.379643 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -448.743725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.743725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.343725 (E_RNA) where: Base-Base interactions energy: -209.023 where: short stacking energy: -106.209 Base-Backbone interact. energy: 0.950 local terms energy: -190.270545 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -350.033493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.033493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.233493 (E_RNA) where: Base-Base interactions energy: -202.579 where: short stacking energy: -108.603 Base-Backbone interact. energy: -1.655 local terms energy: -143.999558 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -0.333 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1048.276023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.276023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.076023 (E_RNA) where: Base-Base interactions energy: -635.221 where: short stacking energy: -284.326 Base-Backbone interact. energy: -1.234 local terms energy: -296.620502 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -63.959 flat angles P-C4'-P energy: -46.494 tors. eta vs tors. theta energy: -81.305 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -933.134078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.134078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.734078 (E_RNA) where: Base-Base interactions energy: -548.689 where: short stacking energy: -248.295 Base-Backbone interact. energy: -0.576 local terms energy: -270.468595 where: bonds (distance) C4'-P energy: -60.232 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -65.153 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -942.485615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.485615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.285615 (E_RNA) where: Base-Base interactions energy: -570.515 where: short stacking energy: -251.352 Base-Backbone interact. energy: -1.406 local terms energy: -255.364580 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -65.360 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -838.681145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.681145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.081145 (E_RNA) where: Base-Base interactions energy: -504.392 where: short stacking energy: -217.893 Base-Backbone interact. energy: 1.850 local terms energy: -269.539134 where: bonds (distance) C4'-P energy: -55.833 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -67.181 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -763.761118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.761118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.361118 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -197.299 Base-Backbone interact. energy: -1.003 local terms energy: -239.085038 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -685.759613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.759613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.959613 (E_RNA) where: Base-Base interactions energy: -370.336 where: short stacking energy: -185.375 Base-Backbone interact. energy: 0.646 local terms energy: -224.269486 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -782.235569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.235569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.635569 (E_RNA) where: Base-Base interactions energy: -445.750 where: short stacking energy: -201.507 Base-Backbone interact. energy: -1.351 local terms energy: -223.533929 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -544.774600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.774600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.974600 (E_RNA) where: Base-Base interactions energy: -283.127 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.820 local terms energy: -196.027218 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -443.335748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.335748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.535748 (E_RNA) where: Base-Base interactions energy: -214.606 where: short stacking energy: -109.576 Base-Backbone interact. energy: -2.223 local terms energy: -179.707067 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -372.705149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.705149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.705149 (E_RNA) where: Base-Base interactions energy: -191.253 where: short stacking energy: -90.498 Base-Backbone interact. energy: -2.235 local terms energy: -152.216971 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -2.564 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1031.012137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.012137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.412137 (E_RNA) where: Base-Base interactions energy: -618.923 where: short stacking energy: -288.813 Base-Backbone interact. energy: -1.210 local terms energy: -299.278720 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -86.308 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -987.965970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.965970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.765970 (E_RNA) where: Base-Base interactions energy: -592.935 where: short stacking energy: -275.211 Base-Backbone interact. energy: -0.677 local terms energy: -279.154565 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -57.854 flat angles C4'-P-C4' energy: -59.138 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -79.952 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -912.259217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.259217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.059217 (E_RNA) where: Base-Base interactions energy: -523.770 where: short stacking energy: -236.623 Base-Backbone interact. energy: -2.839 local terms energy: -270.449903 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -57.253 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -64.848 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -881.638658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.638658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.038658 (E_RNA) where: Base-Base interactions energy: -559.292 where: short stacking energy: -242.247 Base-Backbone interact. energy: -0.892 local terms energy: -254.854860 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -56.532 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -74.955 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -824.377463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.377463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.777463 (E_RNA) where: Base-Base interactions energy: -493.243 where: short stacking energy: -226.639 Base-Backbone interact. energy: -0.628 local terms energy: -245.906508 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -64.017 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -794.749796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.749796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.549796 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -214.467 Base-Backbone interact. energy: -0.147 local terms energy: -237.615275 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -693.553072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.553072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.953072 (E_RNA) where: Base-Base interactions energy: -370.714 where: short stacking energy: -156.823 Base-Backbone interact. energy: -1.083 local terms energy: -228.155832 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -562.152100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.152100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.152100 (E_RNA) where: Base-Base interactions energy: -279.586 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.666 local terms energy: -218.899938 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -545.305771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.305771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.705771 (E_RNA) where: Base-Base interactions energy: -289.368 where: short stacking energy: -131.320 Base-Backbone interact. energy: -0.635 local terms energy: -206.702461 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -382.130404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.130404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.330404 (E_RNA) where: Base-Base interactions energy: -204.012 where: short stacking energy: -99.459 Base-Backbone interact. energy: 2.538 local terms energy: -133.856580 where: bonds (distance) C4'-P energy: -45.888 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: 2.852 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1032.011462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.011462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.611462 (E_RNA) where: Base-Base interactions energy: -621.724 where: short stacking energy: -286.011 Base-Backbone interact. energy: -0.540 local terms energy: -296.346688 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -60.490 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -80.994 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -961.557725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.557725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.357725 (E_RNA) where: Base-Base interactions energy: -570.986 where: short stacking energy: -255.658 Base-Backbone interact. energy: -0.004 local terms energy: -275.368253 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -75.467 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -899.612657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.612657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.612657 (E_RNA) where: Base-Base interactions energy: -572.952 where: short stacking energy: -255.996 Base-Backbone interact. energy: -1.922 local terms energy: -261.738335 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -68.816 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -891.922247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.922247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.722247 (E_RNA) where: Base-Base interactions energy: -518.023 where: short stacking energy: -227.871 Base-Backbone interact. energy: 0.080 local terms energy: -258.779597 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -58.104 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -854.906677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.906677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.306677 (E_RNA) where: Base-Base interactions energy: -521.177 where: short stacking energy: -221.542 Base-Backbone interact. energy: -1.041 local terms energy: -248.088741 where: bonds (distance) C4'-P energy: -53.719 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -783.568994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.568994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.768994 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -213.113 Base-Backbone interact. energy: -0.322 local terms energy: -236.523844 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -674.933282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.933282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.333282 (E_RNA) where: Base-Base interactions energy: -374.958 where: short stacking energy: -156.884 Base-Backbone interact. energy: 1.564 local terms energy: -207.939515 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -531.905398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.905398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.105398 (E_RNA) where: Base-Base interactions energy: -284.255 where: short stacking energy: -145.374 Base-Backbone interact. energy: 2.895 local terms energy: -185.745453 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -527.859771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.859771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.259771 (E_RNA) where: Base-Base interactions energy: -292.099 where: short stacking energy: -144.053 Base-Backbone interact. energy: -1.780 local terms energy: -185.381102 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -411.037701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.037701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.837701 (E_RNA) where: Base-Base interactions energy: -181.192 where: short stacking energy: -101.594 Base-Backbone interact. energy: 1.039 local terms energy: -169.684478 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1032.546561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.546561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.946561 (E_RNA) where: Base-Base interactions energy: -619.144 where: short stacking energy: -288.364 Base-Backbone interact. energy: -0.467 local terms energy: -301.335532 where: bonds (distance) C4'-P energy: -59.512 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -86.480 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -991.782141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.782141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.582141 (E_RNA) where: Base-Base interactions energy: -586.370 where: short stacking energy: -266.549 Base-Backbone interact. energy: -1.742 local terms energy: -288.470122 where: bonds (distance) C4'-P energy: -57.746 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -76.353 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -888.886172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.886172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.286172 (E_RNA) where: Base-Base interactions energy: -567.181 where: short stacking energy: -238.985 Base-Backbone interact. energy: -0.224 local terms energy: -254.880553 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -58.029 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -897.522518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.522518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.922518 (E_RNA) where: Base-Base interactions energy: -514.968 where: short stacking energy: -235.347 Base-Backbone interact. energy: 0.778 local terms energy: -271.732167 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -61.999 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -816.874850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.874850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.274850 (E_RNA) where: Base-Base interactions energy: -482.640 where: short stacking energy: -211.081 Base-Backbone interact. energy: -0.601 local terms energy: -249.033270 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -767.555439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.555439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.955439 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -198.811 Base-Backbone interact. energy: -0.962 local terms energy: -229.074356 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -696.061502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.061502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.461502 (E_RNA) where: Base-Base interactions energy: -405.756 where: short stacking energy: -164.395 Base-Backbone interact. energy: 2.712 local terms energy: -199.418038 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -529.497900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.497900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.497900 (E_RNA) where: Base-Base interactions energy: -275.521 where: short stacking energy: -154.941 Base-Backbone interact. energy: -1.469 local terms energy: -189.508640 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -532.729281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.729281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.729281 (E_RNA) where: Base-Base interactions energy: -292.957 where: short stacking energy: -128.906 Base-Backbone interact. energy: -0.231 local terms energy: -185.540918 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -394.610788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.610788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.210788 (E_RNA) where: Base-Base interactions energy: -178.558 where: short stacking energy: -86.739 Base-Backbone interact. energy: -1.788 local terms energy: -163.864424 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -0.810 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1015.304428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.304428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.104428 (E_RNA) where: Base-Base interactions energy: -599.881 where: short stacking energy: -272.674 Base-Backbone interact. energy: -0.579 local terms energy: -299.644704 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -65.172 flat angles P-C4'-P energy: -46.710 tors. eta vs tors. theta energy: -78.242 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -994.316876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.316876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.916876 (E_RNA) where: Base-Base interactions energy: -583.909 where: short stacking energy: -269.730 Base-Backbone interact. energy: 0.164 local terms energy: -297.172111 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -64.075 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -77.772 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -886.622455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.622455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.822455 (E_RNA) where: Base-Base interactions energy: -566.423 where: short stacking energy: -252.645 Base-Backbone interact. energy: -0.547 local terms energy: -254.852469 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -63.075 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -887.565849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.565849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.365849 (E_RNA) where: Base-Base interactions energy: -517.900 where: short stacking energy: -231.107 Base-Backbone interact. energy: -1.993 local terms energy: -252.472726 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -826.668762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.668762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.068762 (E_RNA) where: Base-Base interactions energy: -462.450 where: short stacking energy: -229.910 Base-Backbone interact. energy: 2.457 local terms energy: -255.075261 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -827.297269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.297269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.097269 (E_RNA) where: Base-Base interactions energy: -501.083 where: short stacking energy: -214.471 Base-Backbone interact. energy: -0.967 local terms energy: -237.047613 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -654.526383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.526383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.326383 (E_RNA) where: Base-Base interactions energy: -356.439 where: short stacking energy: -169.743 Base-Backbone interact. energy: 1.764 local terms energy: -211.650904 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -525.772054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.772054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.772054 (E_RNA) where: Base-Base interactions energy: -273.747 where: short stacking energy: -127.746 Base-Backbone interact. energy: 0.978 local terms energy: -190.003023 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -573.048771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.048771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.048771 (E_RNA) where: Base-Base interactions energy: -320.605 where: short stacking energy: -143.341 Base-Backbone interact. energy: -1.224 local terms energy: -179.220564 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -57.042 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -424.067966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.067966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.667966 (E_RNA) where: Base-Base interactions energy: -208.429 where: short stacking energy: -95.735 Base-Backbone interact. energy: -0.907 local terms energy: -164.332242 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1033.704002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.704002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.504002 (E_RNA) where: Base-Base interactions energy: -622.617 where: short stacking energy: -277.857 Base-Backbone interact. energy: 1.684 local terms energy: -297.570864 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -59.258 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -79.763 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -985.726106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.726106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.326106 (E_RNA) where: Base-Base interactions energy: -586.553 where: short stacking energy: -268.220 Base-Backbone interact. energy: -0.550 local terms energy: -285.223096 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -44.350 tors. eta vs tors. theta energy: -76.255 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -899.737377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.737377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.737377 (E_RNA) where: Base-Base interactions energy: -572.063 where: short stacking energy: -256.214 Base-Backbone interact. energy: -0.252 local terms energy: -264.421906 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -882.933629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.933629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.733629 (E_RNA) where: Base-Base interactions energy: -520.227 where: short stacking energy: -221.386 Base-Backbone interact. energy: -1.241 local terms energy: -246.265079 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -875.705586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.705586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.105586 (E_RNA) where: Base-Base interactions energy: -516.528 where: short stacking energy: -227.202 Base-Backbone interact. energy: -0.212 local terms energy: -247.365483 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -63.320 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -779.269331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.269331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.669331 (E_RNA) where: Base-Base interactions energy: -463.435 where: short stacking energy: -204.194 Base-Backbone interact. energy: 0.028 local terms energy: -222.262033 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -677.906165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.906165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.906165 (E_RNA) where: Base-Base interactions energy: -367.315 where: short stacking energy: -161.456 Base-Backbone interact. energy: -2.183 local terms energy: -209.408131 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -629.573592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.573592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.773592 (E_RNA) where: Base-Base interactions energy: -316.842 where: short stacking energy: -136.981 Base-Backbone interact. energy: -0.557 local terms energy: -211.373814 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -511.901778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.901778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.701778 (E_RNA) where: Base-Base interactions energy: -276.967 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.513 local terms energy: -173.222117 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -422.136047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.136047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.736047 (E_RNA) where: Base-Base interactions energy: -216.837 where: short stacking energy: -120.185 Base-Backbone interact. energy: -0.585 local terms energy: -154.313672 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1041.104304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.104304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.704304 (E_RNA) where: Base-Base interactions energy: -619.871 where: short stacking energy: -284.116 Base-Backbone interact. energy: 0.523 local terms energy: -308.356441 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -60.418 flat angles C4'-P-C4' energy: -68.190 flat angles P-C4'-P energy: -46.742 tors. eta vs tors. theta energy: -81.753 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -979.540116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.540116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.140116 (E_RNA) where: Base-Base interactions energy: -580.825 where: short stacking energy: -261.813 Base-Backbone interact. energy: -0.542 local terms energy: -284.773285 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -61.587 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -79.492 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -903.486300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.486300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.286300 (E_RNA) where: Base-Base interactions energy: -508.985 where: short stacking energy: -227.446 Base-Backbone interact. energy: -3.575 local terms energy: -275.726697 where: bonds (distance) C4'-P energy: -57.229 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -869.851655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.851655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.051655 (E_RNA) where: Base-Base interactions energy: -544.752 where: short stacking energy: -251.204 Base-Backbone interact. energy: -0.282 local terms energy: -260.017850 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -67.801 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -906.164712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.164712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.964712 (E_RNA) where: Base-Base interactions energy: -538.923 where: short stacking energy: -239.188 Base-Backbone interact. energy: 0.050 local terms energy: -252.092428 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -69.340 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -819.765948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.765948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.965948 (E_RNA) where: Base-Base interactions energy: -500.140 where: short stacking energy: -214.702 Base-Backbone interact. energy: -0.643 local terms energy: -227.182986 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -55.254 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -751.987876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.987876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.787876 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -182.302 Base-Backbone interact. energy: -1.137 local terms energy: -238.997715 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -739.090284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.090284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.690284 (E_RNA) where: Base-Base interactions energy: -414.101 where: short stacking energy: -189.415 Base-Backbone interact. energy: -0.225 local terms energy: -211.363920 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -446.795346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.795346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.195346 (E_RNA) where: Base-Base interactions energy: -216.319 where: short stacking energy: -95.882 Base-Backbone interact. energy: 0.513 local terms energy: -173.389235 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -4.778 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -478.931049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.931049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.931049 (E_RNA) where: Base-Base interactions energy: -230.908 where: short stacking energy: -115.458 Base-Backbone interact. energy: 0.212 local terms energy: -185.235093 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1025.853782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.853782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.453782 (E_RNA) where: Base-Base interactions energy: -617.176 where: short stacking energy: -290.256 Base-Backbone interact. energy: -0.193 local terms energy: -295.085113 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -986.276529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.276529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.076529 (E_RNA) where: Base-Base interactions energy: -592.279 where: short stacking energy: -259.274 Base-Backbone interact. energy: -1.930 local terms energy: -276.866890 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -50.631 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -81.477 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -896.674092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.674092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.474092 (E_RNA) where: Base-Base interactions energy: -522.314 where: short stacking energy: -245.577 Base-Backbone interact. energy: -0.661 local terms energy: -258.498889 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -56.232 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -64.301 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -929.038393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.038393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.838393 (E_RNA) where: Base-Base interactions energy: -562.976 where: short stacking energy: -247.598 Base-Backbone interact. energy: -1.899 local terms energy: -248.963147 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -65.127 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -823.864929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.864929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.064929 (E_RNA) where: Base-Base interactions energy: -493.577 where: short stacking energy: -211.736 Base-Backbone interact. energy: -1.325 local terms energy: -264.163051 where: bonds (distance) C4'-P energy: -56.234 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -68.314 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -820.188991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.188991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.388991 (E_RNA) where: Base-Base interactions energy: -474.630 where: short stacking energy: -193.269 Base-Backbone interact. energy: -0.800 local terms energy: -252.959190 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -750.230295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.230295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.030295 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -202.410 Base-Backbone interact. energy: -0.312 local terms energy: -227.219902 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -781.516801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.516801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.116801 (E_RNA) where: Base-Base interactions energy: -429.312 where: short stacking energy: -201.766 Base-Backbone interact. energy: 2.113 local terms energy: -240.918009 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -52.450 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -446.421329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.421329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.021329 (E_RNA) where: Base-Base interactions energy: -226.833 where: short stacking energy: -106.746 Base-Backbone interact. energy: -1.076 local terms energy: -168.112897 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -477.506486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.506486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.306486 (E_RNA) where: Base-Base interactions energy: -241.753 where: short stacking energy: -130.451 Base-Backbone interact. energy: 2.399 local terms energy: -176.952133 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -14.866 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1039.943981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.943981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.743981 (E_RNA) where: Base-Base interactions energy: -635.832 where: short stacking energy: -295.451 Base-Backbone interact. energy: -0.161 local terms energy: -288.750624 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -88.388 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -993.069965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.069965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.869965 (E_RNA) where: Base-Base interactions energy: -598.307 where: short stacking energy: -255.519 Base-Backbone interact. energy: 0.141 local terms energy: -279.703894 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -56.622 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -76.000 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -961.621097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.621097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.421097 (E_RNA) where: Base-Base interactions energy: -571.064 where: short stacking energy: -252.020 Base-Backbone interact. energy: -0.878 local terms energy: -274.479588 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -55.414 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -876.101537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.101537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.901537 (E_RNA) where: Base-Base interactions energy: -512.148 where: short stacking energy: -237.054 Base-Backbone interact. energy: -0.269 local terms energy: -248.484416 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -59.934 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -907.889584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.889584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.889584 (E_RNA) where: Base-Base interactions energy: -545.758 where: short stacking energy: -230.074 Base-Backbone interact. energy: -2.568 local terms energy: -251.564156 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -56.368 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -831.423859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.423859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.823859 (E_RNA) where: Base-Base interactions energy: -516.650 where: short stacking energy: -214.516 Base-Backbone interact. energy: -0.516 local terms energy: -247.657710 where: bonds (distance) C4'-P energy: -57.793 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -770.209241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.209241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.609241 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -204.601 Base-Backbone interact. energy: -0.542 local terms energy: -227.881956 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -745.210817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.210817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.010817 (E_RNA) where: Base-Base interactions energy: -430.596 where: short stacking energy: -180.136 Base-Backbone interact. energy: -0.903 local terms energy: -198.511197 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -504.012153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.012153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.812153 (E_RNA) where: Base-Base interactions energy: -266.403 where: short stacking energy: -113.695 Base-Backbone interact. energy: 0.115 local terms energy: -176.524566 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -457.882233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.882233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.882233 (E_RNA) where: Base-Base interactions energy: -216.670 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.468 local terms energy: -177.744798 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1032.208301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.208301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.008301 (E_RNA) where: Base-Base interactions energy: -622.490 where: short stacking energy: -300.367 Base-Backbone interact. energy: -0.965 local terms energy: -293.553405 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -51.638 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -90.036 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1034.136558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.136558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.936558 (E_RNA) where: Base-Base interactions energy: -630.981 where: short stacking energy: -271.307 Base-Backbone interact. energy: -3.216 local terms energy: -284.739490 where: bonds (distance) C4'-P energy: -55.383 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -969.145109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.145109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.945109 (E_RNA) where: Base-Base interactions energy: -571.396 where: short stacking energy: -260.990 Base-Backbone interact. energy: -0.269 local terms energy: -282.280564 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -74.499 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -947.004203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.004203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.004203 (E_RNA) where: Base-Base interactions energy: -587.556 where: short stacking energy: -246.713 Base-Backbone interact. energy: -1.850 local terms energy: -249.598270 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -64.608 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -863.672302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.672302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.272302 (E_RNA) where: Base-Base interactions energy: -490.867 where: short stacking energy: -221.302 Base-Backbone interact. energy: -0.846 local terms energy: -258.558953 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -811.943971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.943971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.543971 (E_RNA) where: Base-Base interactions energy: -447.980 where: short stacking energy: -211.786 Base-Backbone interact. energy: -0.875 local terms energy: -249.688688 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -42.471 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -794.535839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.535839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.935839 (E_RNA) where: Base-Base interactions energy: -514.793 where: short stacking energy: -215.862 Base-Backbone interact. energy: -2.255 local terms energy: -210.887883 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -748.877506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.877506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.677506 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -184.269 Base-Backbone interact. energy: 1.812 local terms energy: -224.843694 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -57.002 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -513.025677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.025677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.025677 (E_RNA) where: Base-Base interactions energy: -258.704 where: short stacking energy: -134.310 Base-Backbone interact. energy: 0.885 local terms energy: -192.207402 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -451.188016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.188016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.388016 (E_RNA) where: Base-Base interactions energy: -212.470 where: short stacking energy: -116.962 Base-Backbone interact. energy: -0.053 local terms energy: -182.864232 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1046.749383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.749383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.549383 (E_RNA) where: Base-Base interactions energy: -619.205 where: short stacking energy: -290.096 Base-Backbone interact. energy: -1.965 local terms energy: -310.379033 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -59.470 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -86.745 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1006.762071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.762071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.562071 (E_RNA) where: Base-Base interactions energy: -611.028 where: short stacking energy: -266.249 Base-Backbone interact. energy: 0.283 local terms energy: -280.817294 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -78.314 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -964.534597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.534597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.334597 (E_RNA) where: Base-Base interactions energy: -570.435 where: short stacking energy: -244.222 Base-Backbone interact. energy: 0.546 local terms energy: -279.445955 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -76.837 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -950.715580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.715580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.515580 (E_RNA) where: Base-Base interactions energy: -580.457 where: short stacking energy: -244.579 Base-Backbone interact. energy: -1.105 local terms energy: -262.953303 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -63.646 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -857.088043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.088043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.488043 (E_RNA) where: Base-Base interactions energy: -501.261 where: short stacking energy: -213.033 Base-Backbone interact. energy: -1.262 local terms energy: -242.964332 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -795.621728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.621728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.021728 (E_RNA) where: Base-Base interactions energy: -456.748 where: short stacking energy: -202.638 Base-Backbone interact. energy: -1.735 local terms energy: -225.538790 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -724.784485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.784485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.584485 (E_RNA) where: Base-Base interactions energy: -437.023 where: short stacking energy: -199.523 Base-Backbone interact. energy: -0.045 local terms energy: -226.516452 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -728.291028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.291028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.491028 (E_RNA) where: Base-Base interactions energy: -409.485 where: short stacking energy: -183.829 Base-Backbone interact. energy: -0.190 local terms energy: -208.816261 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -506.127778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.127778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.927778 (E_RNA) where: Base-Base interactions energy: -254.649 where: short stacking energy: -120.810 Base-Backbone interact. energy: -1.653 local terms energy: -188.625728 where: bonds (distance) C4'-P energy: -41.972 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -18.208 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -483.109702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.109702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.109702 (E_RNA) where: Base-Base interactions energy: -253.754 where: short stacking energy: -115.433 Base-Backbone interact. energy: -0.093 local terms energy: -166.263007 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1046.372053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.372053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.172053 (E_RNA) where: Base-Base interactions energy: -627.183 where: short stacking energy: -298.231 Base-Backbone interact. energy: -0.236 local terms energy: -303.753562 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -66.796 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -93.085 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1019.301617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.301617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.901617 (E_RNA) where: Base-Base interactions energy: -620.732 where: short stacking energy: -278.166 Base-Backbone interact. energy: -1.376 local terms energy: -283.794106 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -38.902 tors. eta vs tors. theta energy: -80.460 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -973.967339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.967339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.767339 (E_RNA) where: Base-Base interactions energy: -576.915 where: short stacking energy: -255.597 Base-Backbone interact. energy: -1.320 local terms energy: -280.533156 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -44.529 tors. eta vs tors. theta energy: -73.273 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -937.341307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.341307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.541307 (E_RNA) where: Base-Base interactions energy: -579.904 where: short stacking energy: -244.775 Base-Backbone interact. energy: -1.154 local terms energy: -255.483431 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -68.277 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -846.601972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.601972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.001972 (E_RNA) where: Base-Base interactions energy: -465.520 where: short stacking energy: -217.309 Base-Backbone interact. energy: -2.131 local terms energy: -267.351268 where: bonds (distance) C4'-P energy: -63.559 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -767.553954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.553954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.553954 (E_RNA) where: Base-Base interactions energy: -458.058 where: short stacking energy: -212.772 Base-Backbone interact. energy: -2.280 local terms energy: -244.216456 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -757.526682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.526682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.926682 (E_RNA) where: Base-Base interactions energy: -425.428 where: short stacking energy: -201.613 Base-Backbone interact. energy: 0.164 local terms energy: -220.662455 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -52.898 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -785.392285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.392285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.792285 (E_RNA) where: Base-Base interactions energy: -445.587 where: short stacking energy: -215.537 Base-Backbone interact. energy: 0.115 local terms energy: -228.320367 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -56.025 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -500.733090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.733090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.933090 (E_RNA) where: Base-Base interactions energy: -263.142 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.598 local terms energy: -172.193203 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -494.901094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.901094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.101094 (E_RNA) where: Base-Base interactions energy: -255.579 where: short stacking energy: -106.834 Base-Backbone interact. energy: -0.050 local terms energy: -174.471979 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -37.880 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1034.570329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.570329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.170329 (E_RNA) where: Base-Base interactions energy: -620.056 where: short stacking energy: -256.078 Base-Backbone interact. energy: -0.858 local terms energy: -300.256328 where: bonds (distance) C4'-P energy: -65.595 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -45.524 tors. eta vs tors. theta energy: -69.196 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1025.307709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.307709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.907709 (E_RNA) where: Base-Base interactions energy: -621.554 where: short stacking energy: -277.017 Base-Backbone interact. energy: 3.495 local terms energy: -293.849154 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -57.683 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -78.954 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -975.140298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.140298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.140298 (E_RNA) where: Base-Base interactions energy: -598.275 where: short stacking energy: -245.850 Base-Backbone interact. energy: 1.000 local terms energy: -269.865409 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -70.039 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -969.312792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.312792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.112792 (E_RNA) where: Base-Base interactions energy: -578.692 where: short stacking energy: -251.382 Base-Backbone interact. energy: 0.898 local terms energy: -276.318365 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -78.366 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -827.829569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.829569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.429569 (E_RNA) where: Base-Base interactions energy: -481.037 where: short stacking energy: -217.562 Base-Backbone interact. energy: -0.290 local terms energy: -233.102699 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -740.776922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.776922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.976922 (E_RNA) where: Base-Base interactions energy: -433.585 where: short stacking energy: -180.843 Base-Backbone interact. energy: 2.490 local terms energy: -244.882209 where: bonds (distance) C4'-P energy: -55.215 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -794.408991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.408991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.008991 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -206.215 Base-Backbone interact. energy: -0.576 local terms energy: -251.537245 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -62.340 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -761.989207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.989207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.589207 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -190.059 Base-Backbone interact. energy: -0.008 local terms energy: -235.511715 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -482.097939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.097939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.497939 (E_RNA) where: Base-Base interactions energy: -258.530 where: short stacking energy: -139.976 Base-Backbone interact. energy: -2.134 local terms energy: -163.834219 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -473.247780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.247780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.247780 (E_RNA) where: Base-Base interactions energy: -242.252 where: short stacking energy: -124.152 Base-Backbone interact. energy: -0.408 local terms energy: -167.587048 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -45.431 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1040.319722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.319722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.719722 (E_RNA) where: Base-Base interactions energy: -644.130 where: short stacking energy: -265.765 Base-Backbone interact. energy: 0.308 local terms energy: -284.898324 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -75.063 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1025.452600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.452600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.852600 (E_RNA) where: Base-Base interactions energy: -618.727 where: short stacking energy: -283.727 Base-Backbone interact. energy: 1.104 local terms energy: -296.229206 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -58.536 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -89.454 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -965.289055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.289055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.889055 (E_RNA) where: Base-Base interactions energy: -587.226 where: short stacking energy: -259.050 Base-Backbone interact. energy: -1.425 local terms energy: -272.237764 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -70.702 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -981.348670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.348670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.548670 (E_RNA) where: Base-Base interactions energy: -602.183 where: short stacking energy: -268.335 Base-Backbone interact. energy: -0.262 local terms energy: -269.103688 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -77.056 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -832.134905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.134905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.734905 (E_RNA) where: Base-Base interactions energy: -482.688 where: short stacking energy: -205.489 Base-Backbone interact. energy: -1.737 local terms energy: -234.309512 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -831.147633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.147633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.747633 (E_RNA) where: Base-Base interactions energy: -477.382 where: short stacking energy: -219.739 Base-Backbone interact. energy: 0.221 local terms energy: -240.586937 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -39.588 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -36.148 tors. eta vs tors. theta energy: -57.732 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -665.106614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.106614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906614 (E_RNA) where: Base-Base interactions energy: -380.788 where: short stacking energy: -194.505 Base-Backbone interact. energy: 0.048 local terms energy: -214.166010 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -763.968497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.968497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.768497 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -185.179 Base-Backbone interact. energy: -1.314 local terms energy: -232.224275 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -57.188 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -481.875360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.875360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.675360 (E_RNA) where: Base-Base interactions energy: -240.637 where: short stacking energy: -117.881 Base-Backbone interact. energy: -0.211 local terms energy: -179.827317 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -485.940378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.940378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.140378 (E_RNA) where: Base-Base interactions energy: -244.624 where: short stacking energy: -120.359 Base-Backbone interact. energy: -0.764 local terms energy: -175.751707 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1037.759253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.759253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.559253 (E_RNA) where: Base-Base interactions energy: -623.203 where: short stacking energy: -292.477 Base-Backbone interact. energy: -0.248 local terms energy: -299.108387 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -64.083 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -85.465 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1016.439914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.439914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.839914 (E_RNA) where: Base-Base interactions energy: -625.243 where: short stacking energy: -262.184 Base-Backbone interact. energy: -2.403 local terms energy: -277.194291 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -56.889 flat angles C4'-P-C4' energy: -60.855 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -76.337 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1001.293777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.293777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.093777 (E_RNA) where: Base-Base interactions energy: -610.194 where: short stacking energy: -252.063 Base-Backbone interact. energy: -0.595 local terms energy: -275.305377 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -64.975 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -86.269 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -934.095404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.095404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.895404 (E_RNA) where: Base-Base interactions energy: -549.614 where: short stacking energy: -236.234 Base-Backbone interact. energy: -0.867 local terms energy: -277.414519 where: bonds (distance) C4'-P energy: -55.860 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -66.305 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -857.124491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.124491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.524491 (E_RNA) where: Base-Base interactions energy: -493.508 where: short stacking energy: -229.795 Base-Backbone interact. energy: 0.541 local terms energy: -252.557606 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -72.187 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -826.337458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.337458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.937458 (E_RNA) where: Base-Base interactions energy: -474.635 where: short stacking energy: -208.114 Base-Backbone interact. energy: -0.010 local terms energy: -238.291826 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -758.349491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.349491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.749491 (E_RNA) where: Base-Base interactions energy: -424.781 where: short stacking energy: -205.606 Base-Backbone interact. energy: -0.348 local terms energy: -221.619952 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -648.999201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.999201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.399201 (E_RNA) where: Base-Base interactions energy: -348.876 where: short stacking energy: -165.076 Base-Backbone interact. energy: 1.446 local terms energy: -234.969332 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -504.396068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.396068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.996068 (E_RNA) where: Base-Base interactions energy: -259.772 where: short stacking energy: -129.543 Base-Backbone interact. energy: 0.345 local terms energy: -185.569345 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -494.536358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.536358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.336358 (E_RNA) where: Base-Base interactions energy: -243.748 where: short stacking energy: -103.718 Base-Backbone interact. energy: -1.170 local terms energy: -170.417664 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1028.760634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.760634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.360634 (E_RNA) where: Base-Base interactions energy: -611.585 where: short stacking energy: -284.379 Base-Backbone interact. energy: -2.542 local terms energy: -301.233364 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -60.893 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -83.409 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1025.585948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.585948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.185948 (E_RNA) where: Base-Base interactions energy: -613.214 where: short stacking energy: -277.494 Base-Backbone interact. energy: -0.704 local terms energy: -298.267356 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -64.075 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -82.848 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1001.078360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.078360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.678360 (E_RNA) where: Base-Base interactions energy: -608.012 where: short stacking energy: -266.124 Base-Backbone interact. energy: -1.111 local terms energy: -278.555340 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -62.073 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -83.135 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -945.094680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.094680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.094680 (E_RNA) where: Base-Base interactions energy: -582.841 where: short stacking energy: -246.085 Base-Backbone interact. energy: -1.522 local terms energy: -252.731497 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -57.433 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -878.035890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.035890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.635890 (E_RNA) where: Base-Base interactions energy: -513.380 where: short stacking energy: -228.624 Base-Backbone interact. energy: 0.203 local terms energy: -251.458994 where: bonds (distance) C4'-P energy: -52.022 bonds (distance) P-C4' energy: -46.548 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -66.244 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -859.441277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.441277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.041277 (E_RNA) where: Base-Base interactions energy: -517.425 where: short stacking energy: -243.392 Base-Backbone interact. energy: 0.136 local terms energy: -228.751878 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -63.343 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -738.405573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.405573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.205573 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -193.229 Base-Backbone interact. energy: -1.463 local terms energy: -209.802218 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -623.482429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.482429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.482429 (E_RNA) where: Base-Base interactions energy: -374.048 where: short stacking energy: -178.197 Base-Backbone interact. energy: -1.211 local terms energy: -185.222944 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -537.058619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.058619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.258619 (E_RNA) where: Base-Base interactions energy: -275.011 where: short stacking energy: -142.443 Base-Backbone interact. energy: 0.038 local terms energy: -197.285132 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -547.178706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.178706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.778706 (E_RNA) where: Base-Base interactions energy: -259.834 where: short stacking energy: -118.708 Base-Backbone interact. energy: -1.117 local terms energy: -199.827260 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1054.345102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.345102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.945102 (E_RNA) where: Base-Base interactions energy: -653.510 where: short stacking energy: -289.596 Base-Backbone interact. energy: -1.346 local terms energy: -286.089401 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -80.545 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1014.507958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.507958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.907958 (E_RNA) where: Base-Base interactions energy: -606.483 where: short stacking energy: -276.429 Base-Backbone interact. energy: 0.163 local terms energy: -296.588302 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -57.770 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -43.929 tors. eta vs tors. theta energy: -85.909 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -954.321343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.321343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.121343 (E_RNA) where: Base-Base interactions energy: -576.835 where: short stacking energy: -245.086 Base-Backbone interact. energy: -0.253 local terms energy: -271.033502 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -67.720 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -971.761279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.761279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.561279 (E_RNA) where: Base-Base interactions energy: -582.251 where: short stacking energy: -252.946 Base-Backbone interact. energy: -1.886 local terms energy: -272.425031 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -73.370 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -871.700533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.700533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.300533 (E_RNA) where: Base-Base interactions energy: -525.179 where: short stacking energy: -231.023 Base-Backbone interact. energy: 1.679 local terms energy: -234.800581 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -58.253 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -62.938 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -889.553901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.553901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.953901 (E_RNA) where: Base-Base interactions energy: -506.320 where: short stacking energy: -225.751 Base-Backbone interact. energy: -1.256 local terms energy: -270.377879 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -70.486 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -788.932127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.932127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.732127 (E_RNA) where: Base-Base interactions energy: -448.004 where: short stacking energy: -215.868 Base-Backbone interact. energy: 0.110 local terms energy: -225.838213 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -54.871 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -620.887117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.887117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.687117 (E_RNA) where: Base-Base interactions energy: -356.113 where: short stacking energy: -164.710 Base-Backbone interact. energy: -1.478 local terms energy: -202.096029 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -576.536987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.536987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.136987 (E_RNA) where: Base-Base interactions energy: -305.057 where: short stacking energy: -143.179 Base-Backbone interact. energy: -1.845 local terms energy: -183.235087 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -496.265583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.265583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.265583 (E_RNA) where: Base-Base interactions energy: -249.423 where: short stacking energy: -113.577 Base-Backbone interact. energy: 5.092 local terms energy: -188.934827 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1044.175562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.175562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.975562 (E_RNA) where: Base-Base interactions energy: -635.640 where: short stacking energy: -285.992 Base-Backbone interact. energy: 0.490 local terms energy: -293.825865 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -65.494 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -81.748 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1016.201339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.201339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.001339 (E_RNA) where: Base-Base interactions energy: -605.200 where: short stacking energy: -288.799 Base-Backbone interact. energy: -0.332 local terms energy: -295.468483 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -60.873 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -80.651 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -963.017869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.017869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.017869 (E_RNA) where: Base-Base interactions energy: -595.315 where: short stacking energy: -244.785 Base-Backbone interact. energy: -1.029 local terms energy: -258.674178 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -71.377 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -968.854030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.854030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.454030 (E_RNA) where: Base-Base interactions energy: -585.860 where: short stacking energy: -238.849 Base-Backbone interact. energy: -1.620 local terms energy: -267.973722 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -70.612 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -870.328427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.328427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.128427 (E_RNA) where: Base-Base interactions energy: -505.236 where: short stacking energy: -209.728 Base-Backbone interact. energy: -0.283 local terms energy: -249.609284 where: bonds (distance) C4'-P energy: -55.260 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -54.264 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -851.751774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.751774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.951774 (E_RNA) where: Base-Base interactions energy: -480.018 where: short stacking energy: -215.034 Base-Backbone interact. energy: -0.360 local terms energy: -261.573853 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -61.162 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -835.573286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.573286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.373286 (E_RNA) where: Base-Base interactions energy: -484.007 where: short stacking energy: -223.243 Base-Backbone interact. energy: -0.369 local terms energy: -235.997234 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -54.680 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -58.592 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -640.166093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.166093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.766093 (E_RNA) where: Base-Base interactions energy: -379.541 where: short stacking energy: -181.365 Base-Backbone interact. energy: 0.017 local terms energy: -192.242557 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -568.176376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.576376 (E_RNA) where: Base-Base interactions energy: -303.231 where: short stacking energy: -146.309 Base-Backbone interact. energy: -1.585 local terms energy: -178.760461 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -504.757218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.757218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.557218 (E_RNA) where: Base-Base interactions energy: -247.422 where: short stacking energy: -117.080 Base-Backbone interact. energy: -0.805 local terms energy: -195.330225 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1044.282586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.282586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.082586 (E_RNA) where: Base-Base interactions energy: -619.822 where: short stacking energy: -267.564 Base-Backbone interact. energy: -0.855 local terms energy: -308.405684 where: bonds (distance) C4'-P energy: -61.243 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -64.568 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -999.131412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.131412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.731412 (E_RNA) where: Base-Base interactions energy: -621.359 where: short stacking energy: -283.483 Base-Backbone interact. energy: -0.220 local terms energy: -264.151754 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -82.940 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -983.258033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.258033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.258033 (E_RNA) where: Base-Base interactions energy: -596.716 where: short stacking energy: -253.833 Base-Backbone interact. energy: -1.308 local terms energy: -277.233267 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -977.243607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.243607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.843607 (E_RNA) where: Base-Base interactions energy: -592.348 where: short stacking energy: -248.695 Base-Backbone interact. energy: -1.650 local terms energy: -269.846278 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -890.721692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.721692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.121692 (E_RNA) where: Base-Base interactions energy: -527.002 where: short stacking energy: -216.770 Base-Backbone interact. energy: -0.619 local terms energy: -251.500864 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -40.443 tors. eta vs tors. theta energy: -60.787 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -877.646130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.646130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.246130 (E_RNA) where: Base-Base interactions energy: -503.273 where: short stacking energy: -232.725 Base-Backbone interact. energy: 0.940 local terms energy: -261.912738 where: bonds (distance) C4'-P energy: -49.814 bonds (distance) P-C4' energy: -55.755 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -61.151 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -792.698785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.698785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.298785 (E_RNA) where: Base-Base interactions energy: -454.879 where: short stacking energy: -201.156 Base-Backbone interact. energy: -0.279 local terms energy: -224.140257 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -643.589035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.589035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.589035 (E_RNA) where: Base-Base interactions energy: -366.569 where: short stacking energy: -169.707 Base-Backbone interact. energy: 0.607 local terms energy: -214.627149 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: -63.000 (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: 40 Temperature: 1.300000 Total energy: -649.174059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.174059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.174059 (E_RNA) where: Base-Base interactions energy: -348.894 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.824 local terms energy: -191.456699 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -504.941914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.941914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.941914 (E_RNA) where: Base-Base interactions energy: -241.952 where: short stacking energy: -105.012 Base-Backbone interact. energy: 3.549 local terms energy: -203.538869 where: bonds (distance) C4'-P energy: -56.170 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1064.113417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.113417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.913417 (E_RNA) where: Base-Base interactions energy: -644.844 where: short stacking energy: -271.987 Base-Backbone interact. energy: -0.061 local terms energy: -304.008844 where: bonds (distance) C4'-P energy: -54.720 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -61.524 flat angles P-C4'-P energy: -48.905 tors. eta vs tors. theta energy: -85.668 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1013.446001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.446001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.246001 (E_RNA) where: Base-Base interactions energy: -599.746 where: short stacking energy: -269.115 Base-Backbone interact. energy: 0.716 local terms energy: -299.215467 where: bonds (distance) C4'-P energy: -55.922 bonds (distance) P-C4' energy: -60.890 flat angles C4'-P-C4' energy: -59.688 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -78.384 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -990.186159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.186159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.986159 (E_RNA) where: Base-Base interactions energy: -594.247 where: short stacking energy: -259.334 Base-Backbone interact. energy: -0.869 local terms energy: -288.870487 where: bonds (distance) C4'-P energy: -58.532 bonds (distance) P-C4' energy: -56.161 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -73.021 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -935.632724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.632724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.832724 (E_RNA) where: Base-Base interactions energy: -561.376 where: short stacking energy: -243.842 Base-Backbone interact. energy: -0.118 local terms energy: -264.338652 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -38.786 tors. eta vs tors. theta energy: -65.989 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -885.885315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.885315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.685315 (E_RNA) where: Base-Base interactions energy: -527.001 where: short stacking energy: -234.867 Base-Backbone interact. energy: -0.509 local terms energy: -243.175779 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -60.069 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -63.037 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -898.032684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.032684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.632684 (E_RNA) where: Base-Base interactions energy: -539.240 where: short stacking energy: -239.145 Base-Backbone interact. energy: 0.515 local terms energy: -245.907671 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -69.475 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -791.419688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.419688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.419688 (E_RNA) where: Base-Base interactions energy: -466.909 where: short stacking energy: -226.441 Base-Backbone interact. energy: 1.668 local terms energy: -218.178505 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -705.856521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.856521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.256521 (E_RNA) where: Base-Base interactions energy: -387.439 where: short stacking energy: -188.125 Base-Backbone interact. energy: 0.995 local terms energy: -207.813012 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -641.165744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.165744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.365744 (E_RNA) where: Base-Base interactions energy: -389.793 where: short stacking energy: -176.190 Base-Backbone interact. energy: -1.104 local terms energy: -185.468515 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -555.599624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.599624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.599624 (E_RNA) where: Base-Base interactions energy: -306.106 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.654 local terms energy: -185.839757 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1074.409982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.409982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.209982 (E_RNA) where: Base-Base interactions energy: -658.824 where: short stacking energy: -276.093 Base-Backbone interact. energy: -0.965 local terms energy: -299.421015 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -83.670 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1001.408462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.408462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.208462 (E_RNA) where: Base-Base interactions energy: -594.655 where: short stacking energy: -275.924 Base-Backbone interact. energy: -0.240 local terms energy: -291.314079 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -47.452 tors. eta vs tors. theta energy: -80.889 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -957.981737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.981737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.781737 (E_RNA) where: Base-Base interactions energy: -568.206 where: short stacking energy: -253.034 Base-Backbone interact. energy: -0.256 local terms energy: -274.319685 where: bonds (distance) C4'-P energy: -52.160 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -44.914 tors. eta vs tors. theta energy: -72.571 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -962.936006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.936006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.736006 (E_RNA) where: Base-Base interactions energy: -594.237 where: short stacking energy: -250.110 Base-Backbone interact. energy: -1.005 local terms energy: -261.494541 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -910.433558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.433558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.233558 (E_RNA) where: Base-Base interactions energy: -522.767 where: short stacking energy: -228.038 Base-Backbone interact. energy: -0.788 local terms energy: -271.677995 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -65.554 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -862.201925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.201925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.201925 (E_RNA) where: Base-Base interactions energy: -489.466 where: short stacking energy: -224.630 Base-Backbone interact. energy: -2.800 local terms energy: -261.936090 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -844.207913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.207913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.607913 (E_RNA) where: Base-Base interactions energy: -484.650 where: short stacking energy: -218.912 Base-Backbone interact. energy: -1.085 local terms energy: -246.872846 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -726.114574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.114574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.314574 (E_RNA) where: Base-Base interactions energy: -403.566 where: short stacking energy: -186.703 Base-Backbone interact. energy: -0.888 local terms energy: -211.860743 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -637.972628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.972628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.172628 (E_RNA) where: Base-Base interactions energy: -392.829 where: short stacking energy: -161.501 Base-Backbone interact. energy: -1.909 local terms energy: -178.435566 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -36.797 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -500.262914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.262914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.262914 (E_RNA) where: Base-Base interactions energy: -242.607 where: short stacking energy: -111.015 Base-Backbone interact. energy: -1.231 local terms energy: -193.424879 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -57.798 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1077.951032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.951032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.751032 (E_RNA) where: Base-Base interactions energy: -662.225 where: short stacking energy: -287.157 Base-Backbone interact. energy: -0.186 local terms energy: -300.339986 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -46.653 tors. eta vs tors. theta energy: -77.989 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1010.986726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.986726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.586726 (E_RNA) where: Base-Base interactions energy: -612.117 where: short stacking energy: -273.161 Base-Backbone interact. energy: 0.939 local terms energy: -286.408744 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -78.581 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -976.407885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.407885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.207885 (E_RNA) where: Base-Base interactions energy: -595.221 where: short stacking energy: -263.320 Base-Backbone interact. energy: -0.543 local terms energy: -265.443413 where: bonds (distance) C4'-P energy: -49.816 bonds (distance) P-C4' energy: -48.724 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -73.590 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -944.327462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.327462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.727462 (E_RNA) where: Base-Base interactions energy: -564.785 where: short stacking energy: -255.834 Base-Backbone interact. energy: 0.396 local terms energy: -268.338025 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -927.532452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.532452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.532452 (E_RNA) where: Base-Base interactions energy: -559.246 where: short stacking energy: -234.692 Base-Backbone interact. energy: 0.938 local terms energy: -261.223825 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -68.572 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -833.305215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.305215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.105215 (E_RNA) where: Base-Base interactions energy: -457.972 where: short stacking energy: -214.620 Base-Backbone interact. energy: -0.701 local terms energy: -259.432291 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -61.475 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -64.614 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -858.257678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.257678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.857678 (E_RNA) where: Base-Base interactions energy: -510.501 where: short stacking energy: -234.776 Base-Backbone interact. energy: -0.342 local terms energy: -234.015019 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -65.384 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -721.154784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.154784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.754784 (E_RNA) where: Base-Base interactions energy: -380.014 where: short stacking energy: -172.622 Base-Backbone interact. energy: 2.490 local terms energy: -230.230038 where: bonds (distance) C4'-P energy: -56.086 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -637.743056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.743056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743056 (E_RNA) where: Base-Base interactions energy: -369.301 where: short stacking energy: -177.834 Base-Backbone interact. energy: -2.162 local terms energy: -203.280031 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -510.176834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.176834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.376834 (E_RNA) where: Base-Base interactions energy: -276.521 where: short stacking energy: -122.453 Base-Backbone interact. energy: -1.148 local terms energy: -149.707875 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -13.840 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1054.871243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.871243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.671243 (E_RNA) where: Base-Base interactions energy: -647.546 where: short stacking energy: -276.754 Base-Backbone interact. energy: -1.103 local terms energy: -291.021817 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -83.871 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -997.409197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.409197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.009197 (E_RNA) where: Base-Base interactions energy: -587.677 where: short stacking energy: -268.115 Base-Backbone interact. energy: -1.560 local terms energy: -294.772200 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -86.850 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -982.441886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.441886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.241886 (E_RNA) where: Base-Base interactions energy: -588.435 where: short stacking energy: -257.451 Base-Backbone interact. energy: -2.375 local terms energy: -276.431839 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -77.264 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -923.921935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.921935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.521935 (E_RNA) where: Base-Base interactions energy: -557.387 where: short stacking energy: -237.466 Base-Backbone interact. energy: -0.755 local terms energy: -252.379578 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -922.855241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.855241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.655241 (E_RNA) where: Base-Base interactions energy: -571.518 where: short stacking energy: -246.760 Base-Backbone interact. energy: -1.352 local terms energy: -243.785799 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -833.325229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.325229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.925229 (E_RNA) where: Base-Base interactions energy: -486.320 where: short stacking energy: -216.359 Base-Backbone interact. energy: 0.853 local terms energy: -234.457621 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -834.775408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.775408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.575408 (E_RNA) where: Base-Base interactions energy: -476.309 where: short stacking energy: -201.020 Base-Backbone interact. energy: -0.935 local terms energy: -251.331061 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -58.930 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -709.867754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.867754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.067754 (E_RNA) where: Base-Base interactions energy: -402.809 where: short stacking energy: -181.856 Base-Backbone interact. energy: -0.837 local terms energy: -196.421463 where: bonds (distance) C4'-P energy: -41.452 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -609.181133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.181133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.581133 (E_RNA) where: Base-Base interactions energy: -334.323 where: short stacking energy: -167.192 Base-Backbone interact. energy: -2.222 local terms energy: -206.036472 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -552.679601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.679601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.079601 (E_RNA) where: Base-Base interactions energy: -297.566 where: short stacking energy: -127.664 Base-Backbone interact. energy: 1.767 local terms energy: -172.280247 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1054.080974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.080974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.480974 (E_RNA) where: Base-Base interactions energy: -642.453 where: short stacking energy: -278.925 Base-Backbone interact. energy: -0.615 local terms energy: -299.413223 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -83.629 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1003.991375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.991375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.791375 (E_RNA) where: Base-Base interactions energy: -604.803 where: short stacking energy: -284.357 Base-Backbone interact. energy: -2.215 local terms energy: -281.773213 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -87.815 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -995.796328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.796328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.596328 (E_RNA) where: Base-Base interactions energy: -606.094 where: short stacking energy: -273.680 Base-Backbone interact. energy: -1.368 local terms energy: -273.134831 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -75.009 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -962.429620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.429620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.029620 (E_RNA) where: Base-Base interactions energy: -589.455 where: short stacking energy: -250.977 Base-Backbone interact. energy: -1.396 local terms energy: -267.178740 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -77.084 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -907.569370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.569370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.969370 (E_RNA) where: Base-Base interactions energy: -537.618 where: short stacking energy: -244.728 Base-Backbone interact. energy: -0.843 local terms energy: -257.507793 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -846.731051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.731051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.131051 (E_RNA) where: Base-Base interactions energy: -492.056 where: short stacking energy: -210.866 Base-Backbone interact. energy: 1.614 local terms energy: -244.688696 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -53.666 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -788.587230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.587230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.987230 (E_RNA) where: Base-Base interactions energy: -438.251 where: short stacking energy: -183.237 Base-Backbone interact. energy: 0.359 local terms energy: -239.094885 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -731.026495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.026495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.426495 (E_RNA) where: Base-Base interactions energy: -409.975 where: short stacking energy: -187.788 Base-Backbone interact. energy: 0.616 local terms energy: -210.066815 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -574.304576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.304576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.504576 (E_RNA) where: Base-Base interactions energy: -332.864 where: short stacking energy: -152.727 Base-Backbone interact. energy: -1.106 local terms energy: -175.534598 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -577.820116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.820116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.020116 (E_RNA) where: Base-Base interactions energy: -310.943 where: short stacking energy: -138.811 Base-Backbone interact. energy: -1.550 local terms energy: -164.526739 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1054.183178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.183178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.983178 (E_RNA) where: Base-Base interactions energy: -635.978 where: short stacking energy: -284.277 Base-Backbone interact. energy: -0.438 local terms energy: -302.566866 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -65.259 flat angles P-C4'-P energy: -38.380 tors. eta vs tors. theta energy: -88.892 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -975.825219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.825219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.425219 (E_RNA) where: Base-Base interactions energy: -570.461 where: short stacking energy: -260.346 Base-Backbone interact. energy: -0.816 local terms energy: -291.147233 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -61.264 flat angles P-C4'-P energy: -44.566 tors. eta vs tors. theta energy: -78.530 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -972.998855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.998855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.398855 (E_RNA) where: Base-Base interactions energy: -575.867 where: short stacking energy: -264.891 Base-Backbone interact. energy: -0.680 local terms energy: -284.852147 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -62.815 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -81.768 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -965.882394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.882394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.882394 (E_RNA) where: Base-Base interactions energy: -594.974 where: short stacking energy: -265.078 Base-Backbone interact. energy: -2.720 local terms energy: -260.189310 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -79.972 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -886.966792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.966792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.766792 (E_RNA) where: Base-Base interactions energy: -519.518 where: short stacking energy: -234.120 Base-Backbone interact. energy: 0.581 local terms energy: -252.829741 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -856.492061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.492061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.092061 (E_RNA) where: Base-Base interactions energy: -498.080 where: short stacking energy: -227.351 Base-Backbone interact. energy: -0.179 local terms energy: -244.833712 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -788.063662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.063662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.663662 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -193.795 Base-Backbone interact. energy: -0.407 local terms energy: -245.991354 where: bonds (distance) C4'-P energy: -60.000 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -707.060818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.060818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660818 (E_RNA) where: Base-Base interactions energy: -377.267 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.942 local terms energy: -215.451574 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -610.320922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.320922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.920922 (E_RNA) where: Base-Base interactions energy: -308.574 where: short stacking energy: -134.555 Base-Backbone interact. energy: -1.131 local terms energy: -196.216149 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -584.010359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.010359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.210359 (E_RNA) where: Base-Base interactions energy: -323.781 where: short stacking energy: -136.450 Base-Backbone interact. energy: -1.096 local terms energy: -194.333154 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1049.877651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.877651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.677651 (E_RNA) where: Base-Base interactions energy: -648.343 where: short stacking energy: -298.249 Base-Backbone interact. energy: -0.147 local terms energy: -286.187710 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -57.608 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -81.872 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -982.958136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.958136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.758136 (E_RNA) where: Base-Base interactions energy: -582.134 where: short stacking energy: -259.998 Base-Backbone interact. energy: -0.261 local terms energy: -285.363304 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -57.230 flat angles P-C4'-P energy: -41.255 tors. eta vs tors. theta energy: -75.145 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -999.165234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.165234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.765234 (E_RNA) where: Base-Base interactions energy: -600.344 where: short stacking energy: -262.472 Base-Backbone interact. energy: 0.910 local terms energy: -286.330672 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -60.382 flat angles C4'-P-C4' energy: -62.031 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -953.667802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.667802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.267802 (E_RNA) where: Base-Base interactions energy: -570.038 where: short stacking energy: -257.989 Base-Backbone interact. energy: -0.792 local terms energy: -278.437592 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -890.871403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.871403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.471403 (E_RNA) where: Base-Base interactions energy: -517.222 where: short stacking energy: -221.995 Base-Backbone interact. energy: -1.325 local terms energy: -258.924118 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -59.654 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -834.534786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.534786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.334786 (E_RNA) where: Base-Base interactions energy: -483.232 where: short stacking energy: -220.893 Base-Backbone interact. energy: -0.280 local terms energy: -235.822775 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -824.090054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.090054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.490054 (E_RNA) where: Base-Base interactions energy: -461.752 where: short stacking energy: -222.069 Base-Backbone interact. energy: 0.128 local terms energy: -250.865647 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -723.551182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.551182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.351182 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -181.496 Base-Backbone interact. energy: 1.409 local terms energy: -204.305599 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -616.939075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.939075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.739075 (E_RNA) where: Base-Base interactions energy: -332.541 where: short stacking energy: -163.763 Base-Backbone interact. energy: -1.632 local terms energy: -185.567021 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -554.301770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.301770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.301770 (E_RNA) where: Base-Base interactions energy: -309.845 where: short stacking energy: -136.346 Base-Backbone interact. energy: -0.566 local terms energy: -180.890398 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1059.268493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.268493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.068493 (E_RNA) where: Base-Base interactions energy: -651.018 where: short stacking energy: -279.755 Base-Backbone interact. energy: -1.725 local terms energy: -291.325693 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -55.832 flat angles C4'-P-C4' energy: -64.497 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -85.216 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -988.600661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.600661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.200661 (E_RNA) where: Base-Base interactions energy: -580.838 where: short stacking energy: -263.899 Base-Backbone interact. energy: -1.351 local terms energy: -293.011823 where: bonds (distance) C4'-P energy: -56.956 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -82.909 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -977.072385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.072385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.672385 (E_RNA) where: Base-Base interactions energy: -587.417 where: short stacking energy: -263.486 Base-Backbone interact. energy: -1.146 local terms energy: -275.108872 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -75.100 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -990.903124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.903124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.503124 (E_RNA) where: Base-Base interactions energy: -609.104 where: short stacking energy: -259.448 Base-Backbone interact. energy: -2.665 local terms energy: -274.734166 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -74.644 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -883.466862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.466862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.066862 (E_RNA) where: Base-Base interactions energy: -516.079 where: short stacking energy: -219.030 Base-Backbone interact. energy: -0.376 local terms energy: -253.611213 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -863.011401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.011401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.611401 (E_RNA) where: Base-Base interactions energy: -506.485 where: short stacking energy: -239.052 Base-Backbone interact. energy: -0.259 local terms energy: -242.866990 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -821.611794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.611794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.011794 (E_RNA) where: Base-Base interactions energy: -474.954 where: short stacking energy: -209.723 Base-Backbone interact. energy: -0.721 local terms energy: -234.337303 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -749.242568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.242568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.042568 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -194.231 Base-Backbone interact. energy: -0.509 local terms energy: -204.649734 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -642.579180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.579180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.579180 (E_RNA) where: Base-Base interactions energy: -335.171 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.927 local terms energy: -207.480884 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -589.423515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.423515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.023515 (E_RNA) where: Base-Base interactions energy: -337.525 where: short stacking energy: -141.766 Base-Backbone interact. energy: -1.957 local terms energy: -190.541405 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1059.347880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.347880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.947880 (E_RNA) where: Base-Base interactions energy: -633.030 where: short stacking energy: -273.412 Base-Backbone interact. energy: -1.244 local terms energy: -311.673372 where: bonds (distance) C4'-P energy: -57.777 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -50.184 tors. eta vs tors. theta energy: -84.223 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1012.510756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.510756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.310756 (E_RNA) where: Base-Base interactions energy: -586.030 where: short stacking energy: -267.204 Base-Backbone interact. energy: -1.540 local terms energy: -309.740137 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -59.377 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -50.778 tors. eta vs tors. theta energy: -85.703 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -971.996625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.996625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.796625 (E_RNA) where: Base-Base interactions energy: -568.324 where: short stacking energy: -265.933 Base-Backbone interact. energy: -3.032 local terms energy: -285.440506 where: bonds (distance) C4'-P energy: -56.388 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -61.697 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -76.878 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -970.418830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.418830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.018830 (E_RNA) where: Base-Base interactions energy: -588.995 where: short stacking energy: -240.587 Base-Backbone interact. energy: 1.120 local terms energy: -269.144062 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -46.508 tors. eta vs tors. theta energy: -65.983 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -898.174947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.174947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.774947 (E_RNA) where: Base-Base interactions energy: -524.214 where: short stacking energy: -232.360 Base-Backbone interact. energy: -0.891 local terms energy: -259.669801 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -834.670070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.670070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.470070 (E_RNA) where: Base-Base interactions energy: -471.499 where: short stacking energy: -205.953 Base-Backbone interact. energy: -0.469 local terms energy: -247.501752 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -834.963596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.963596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.763596 (E_RNA) where: Base-Base interactions energy: -483.360 where: short stacking energy: -228.253 Base-Backbone interact. energy: 0.567 local terms energy: -236.970297 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -730.080997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.680997 (E_RNA) where: Base-Base interactions energy: -399.369 where: short stacking energy: -182.496 Base-Backbone interact. energy: 2.087 local terms energy: -219.399038 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -609.017206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.017206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.617206 (E_RNA) where: Base-Base interactions energy: -326.817 where: short stacking energy: -148.494 Base-Backbone interact. energy: -0.780 local terms energy: -186.019359 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -574.648264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.448264 (E_RNA) where: Base-Base interactions energy: -314.765 where: short stacking energy: -158.431 Base-Backbone interact. energy: 1.017 local terms energy: -208.700140 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1022.162585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.162585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.962585 (E_RNA) where: Base-Base interactions energy: -599.879 where: short stacking energy: -271.222 Base-Backbone interact. energy: -1.497 local terms energy: -305.586295 where: bonds (distance) C4'-P energy: -58.699 bonds (distance) P-C4' energy: -61.024 flat angles C4'-P-C4' energy: -66.789 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1035.317415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.317415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.717415 (E_RNA) where: Base-Base interactions energy: -640.009 where: short stacking energy: -271.393 Base-Backbone interact. energy: -0.756 local terms energy: -282.951981 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -82.344 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -977.035075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.035075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.835075 (E_RNA) where: Base-Base interactions energy: -581.843 where: short stacking energy: -247.361 Base-Backbone interact. energy: 0.077 local terms energy: -280.068637 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -51.329 tors. eta vs tors. theta energy: -63.285 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -956.373370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.373370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.973370 (E_RNA) where: Base-Base interactions energy: -572.431 where: short stacking energy: -276.163 Base-Backbone interact. energy: 0.104 local terms energy: -270.647002 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -79.956 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -855.250860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.250860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.850860 (E_RNA) where: Base-Base interactions energy: -491.073 where: short stacking energy: -225.615 Base-Backbone interact. energy: 0.733 local terms energy: -251.510609 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -61.927 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -865.978024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.978024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.778024 (E_RNA) where: Base-Base interactions energy: -504.205 where: short stacking energy: -214.999 Base-Backbone interact. energy: 0.289 local terms energy: -246.862349 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -62.949 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -808.564662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.564662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.164662 (E_RNA) where: Base-Base interactions energy: -453.252 where: short stacking energy: -207.851 Base-Backbone interact. energy: -0.243 local terms energy: -241.669350 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -779.716008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.716008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.116008 (E_RNA) where: Base-Base interactions energy: -442.982 where: short stacking energy: -206.346 Base-Backbone interact. energy: -0.540 local terms energy: -224.594087 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -57.112 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -587.314343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.314343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.514343 (E_RNA) where: Base-Base interactions energy: -334.154 where: short stacking energy: -138.944 Base-Backbone interact. energy: 0.185 local terms energy: -197.545430 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -643.238912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.238912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.238912 (E_RNA) where: Base-Base interactions energy: -336.843 where: short stacking energy: -152.150 Base-Backbone interact. energy: -2.255 local terms energy: -196.140679 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1008.311056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.311056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.911056 (E_RNA) where: Base-Base interactions energy: -609.581 where: short stacking energy: -268.625 Base-Backbone interact. energy: -1.259 local terms energy: -284.070094 where: bonds (distance) C4'-P energy: -58.753 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -54.462 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -82.063 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1048.595841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.595841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.195841 (E_RNA) where: Base-Base interactions energy: -637.132 where: short stacking energy: -268.312 Base-Backbone interact. energy: 0.164 local terms energy: -298.228285 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -46.566 tors. eta vs tors. theta energy: -81.648 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -971.064137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.064137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.864137 (E_RNA) where: Base-Base interactions energy: -584.002 where: short stacking energy: -248.322 Base-Backbone interact. energy: -2.550 local terms energy: -269.312290 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -51.940 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -64.047 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -978.491506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.491506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.891506 (E_RNA) where: Base-Base interactions energy: -584.404 where: short stacking energy: -265.645 Base-Backbone interact. energy: -3.794 local terms energy: -278.693378 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -887.768190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.768190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.368190 (E_RNA) where: Base-Base interactions energy: -515.458 where: short stacking energy: -236.189 Base-Backbone interact. energy: -1.774 local terms energy: -257.136000 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -62.437 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -847.744142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.744142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.344142 (E_RNA) where: Base-Base interactions energy: -487.225 where: short stacking energy: -239.841 Base-Backbone interact. energy: -0.593 local terms energy: -246.525598 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -50.382 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -856.499331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.499331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.699331 (E_RNA) where: Base-Base interactions energy: -495.414 where: short stacking energy: -224.116 Base-Backbone interact. energy: -0.611 local terms energy: -250.674348 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -65.782 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -821.127157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.127157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.927157 (E_RNA) where: Base-Base interactions energy: -464.122 where: short stacking energy: -204.831 Base-Backbone interact. energy: -1.105 local terms energy: -240.699422 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -58.666 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -582.506273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.506273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.906273 (E_RNA) where: Base-Base interactions energy: -330.356 where: short stacking energy: -165.559 Base-Backbone interact. energy: 0.639 local terms energy: -204.189250 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -652.509109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.509109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.909109 (E_RNA) where: Base-Base interactions energy: -346.757 where: short stacking energy: -149.959 Base-Backbone interact. energy: -0.792 local terms energy: -193.360378 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1022.999866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.999866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.799866 (E_RNA) where: Base-Base interactions energy: -619.554 where: short stacking energy: -259.569 Base-Backbone interact. energy: -1.431 local terms energy: -286.814005 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -83.577 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1018.735964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.735964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.535964 (E_RNA) where: Base-Base interactions energy: -608.405 where: short stacking energy: -266.943 Base-Backbone interact. energy: -0.609 local terms energy: -294.521621 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -78.784 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -973.007981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.007981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.207981 (E_RNA) where: Base-Base interactions energy: -580.764 where: short stacking energy: -248.563 Base-Backbone interact. energy: -0.834 local terms energy: -281.609398 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -56.525 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -81.296 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -965.335684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.335684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.935684 (E_RNA) where: Base-Base interactions energy: -592.018 where: short stacking energy: -243.100 Base-Backbone interact. energy: -1.468 local terms energy: -258.450202 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -876.355362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.355362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.155362 (E_RNA) where: Base-Base interactions energy: -502.060 where: short stacking energy: -239.099 Base-Backbone interact. energy: -0.275 local terms energy: -258.820356 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -50.982 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -857.816213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.816213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.416213 (E_RNA) where: Base-Base interactions energy: -495.117 where: short stacking energy: -214.706 Base-Backbone interact. energy: -0.862 local terms energy: -248.437615 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -846.557963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.557963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.757963 (E_RNA) where: Base-Base interactions energy: -506.472 where: short stacking energy: -212.032 Base-Backbone interact. energy: -0.426 local terms energy: -229.859878 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -789.901816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.901816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.301816 (E_RNA) where: Base-Base interactions energy: -453.187 where: short stacking energy: -206.180 Base-Backbone interact. energy: -0.769 local terms energy: -224.345356 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -45.863 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -692.061869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.061869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461869 (E_RNA) where: Base-Base interactions energy: -380.794 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.891 local terms energy: -198.777114 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -582.307025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.307025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.107025 (E_RNA) where: Base-Base interactions energy: -339.704 where: short stacking energy: -171.783 Base-Backbone interact. energy: -1.421 local terms energy: -170.982535 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1035.400449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.400449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.200449 (E_RNA) where: Base-Base interactions energy: -623.531 where: short stacking energy: -268.882 Base-Backbone interact. energy: -1.554 local terms energy: -295.115469 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -62.486 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -74.087 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1019.975636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.975636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.775636 (E_RNA) where: Base-Base interactions energy: -619.420 where: short stacking energy: -271.653 Base-Backbone interact. energy: 0.776 local terms energy: -286.131832 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -65.791 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -77.575 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -957.087179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.087179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.887179 (E_RNA) where: Base-Base interactions energy: -565.939 where: short stacking energy: -262.300 Base-Backbone interact. energy: -0.057 local terms energy: -275.891379 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -75.539 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -954.890668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.890668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.690668 (E_RNA) where: Base-Base interactions energy: -573.181 where: short stacking energy: -259.382 Base-Backbone interact. energy: -0.536 local terms energy: -265.973876 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -70.284 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -866.162963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.162963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.962963 (E_RNA) where: Base-Base interactions energy: -501.485 where: short stacking energy: -235.500 Base-Backbone interact. energy: 0.190 local terms energy: -249.667385 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -69.838 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -828.632648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.632648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.232648 (E_RNA) where: Base-Base interactions energy: -466.763 where: short stacking energy: -210.150 Base-Backbone interact. energy: -0.732 local terms energy: -247.738123 where: bonds (distance) C4'-P energy: -50.204 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -817.400601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.400601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.000601 (E_RNA) where: Base-Base interactions energy: -453.099 where: short stacking energy: -201.948 Base-Backbone interact. energy: 0.583 local terms energy: -251.485382 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -58.294 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -778.402940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.402940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.802940 (E_RNA) where: Base-Base interactions energy: -450.561 where: short stacking energy: -197.761 Base-Backbone interact. energy: -0.202 local terms energy: -216.039209 where: bonds (distance) C4'-P energy: -58.150 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -700.647350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.647350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.447350 (E_RNA) where: Base-Base interactions energy: -387.731 where: short stacking energy: -175.017 Base-Backbone interact. energy: 0.381 local terms energy: -198.097033 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -581.088257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.088257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.688257 (E_RNA) where: Base-Base interactions energy: -311.513 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.444 local terms energy: -191.731092 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1046.125115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.125115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.725115 (E_RNA) where: Base-Base interactions energy: -630.888 where: short stacking energy: -284.632 Base-Backbone interact. energy: -1.140 local terms energy: -300.697376 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -60.213 flat angles P-C4'-P energy: -47.171 tors. eta vs tors. theta energy: -78.232 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1007.771227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.771227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.571227 (E_RNA) where: Base-Base interactions energy: -607.643 where: short stacking energy: -252.456 Base-Backbone interact. energy: -0.652 local terms energy: -284.276473 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -66.382 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -82.834 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -968.795716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.795716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.595716 (E_RNA) where: Base-Base interactions energy: -578.430 where: short stacking energy: -237.845 Base-Backbone interact. energy: -0.653 local terms energy: -274.512957 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -61.162 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -63.066 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -958.079047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.079047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.679047 (E_RNA) where: Base-Base interactions energy: -578.629 where: short stacking energy: -243.710 Base-Backbone interact. energy: 1.238 local terms energy: -267.287692 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -861.577374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.577374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.177374 (E_RNA) where: Base-Base interactions energy: -504.432 where: short stacking energy: -223.444 Base-Backbone interact. energy: -0.368 local terms energy: -243.377750 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -63.765 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -811.554315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.554315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.754315 (E_RNA) where: Base-Base interactions energy: -447.662 where: short stacking energy: -209.458 Base-Backbone interact. energy: -0.470 local terms energy: -253.621819 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -797.552198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.552198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.352198 (E_RNA) where: Base-Base interactions energy: -455.858 where: short stacking energy: -195.272 Base-Backbone interact. energy: 0.012 local terms energy: -226.506652 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -58.122 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -803.159687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.159687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.759687 (E_RNA) where: Base-Base interactions energy: -458.261 where: short stacking energy: -203.853 Base-Backbone interact. energy: -0.945 local terms energy: -230.553198 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -57.392 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -714.428780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.428780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.028780 (E_RNA) where: Base-Base interactions energy: -378.468 where: short stacking energy: -164.047 Base-Backbone interact. energy: 0.580 local terms energy: -223.141188 where: bonds (distance) C4'-P energy: -57.627 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -593.311550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.311550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.711550 (E_RNA) where: Base-Base interactions energy: -298.816 where: short stacking energy: -122.194 Base-Backbone interact. energy: -1.541 local terms energy: -199.354958 where: bonds (distance) C4'-P energy: -56.282 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: -93.600 (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: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1045.370597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.370597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.970597 (E_RNA) where: Base-Base interactions energy: -643.047 where: short stacking energy: -269.856 Base-Backbone interact. energy: -0.245 local terms energy: -288.678545 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -79.117 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1008.002922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.002922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.602922 (E_RNA) where: Base-Base interactions energy: -611.358 where: short stacking energy: -257.926 Base-Backbone interact. energy: 0.314 local terms energy: -283.558362 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1024.514145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.514145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.314145 (E_RNA) where: Base-Base interactions energy: -621.730 where: short stacking energy: -277.145 Base-Backbone interact. energy: -1.723 local terms energy: -285.861139 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -73.352 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -948.515514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.515514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.515514 (E_RNA) where: Base-Base interactions energy: -568.450 where: short stacking energy: -260.353 Base-Backbone interact. energy: -1.389 local terms energy: -270.676046 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -856.068754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.068754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.868754 (E_RNA) where: Base-Base interactions energy: -502.788 where: short stacking energy: -237.260 Base-Backbone interact. energy: 0.329 local terms energy: -247.410031 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -65.976 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -818.258681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.258681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.058681 (E_RNA) where: Base-Base interactions energy: -470.192 where: short stacking energy: -212.926 Base-Backbone interact. energy: 0.100 local terms energy: -232.967228 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -819.723429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.723429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.523429 (E_RNA) where: Base-Base interactions energy: -466.823 where: short stacking energy: -212.898 Base-Backbone interact. energy: 1.271 local terms energy: -238.970951 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -61.692 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -813.287180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.287180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.687180 (E_RNA) where: Base-Base interactions energy: -459.016 where: short stacking energy: -199.701 Base-Backbone interact. energy: -0.475 local terms energy: -242.195383 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -62.258 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -729.137460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.137460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.537460 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -186.671 Base-Backbone interact. energy: -0.184 local terms energy: -193.478304 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -595.542537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.542537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.342537 (E_RNA) where: Base-Base interactions energy: -308.119 where: short stacking energy: -136.130 Base-Backbone interact. energy: 2.314 local terms energy: -192.537565 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1043.862947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.862947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.462947 (E_RNA) where: Base-Base interactions energy: -633.761 where: short stacking energy: -281.496 Base-Backbone interact. energy: -0.176 local terms energy: -296.525694 where: bonds (distance) C4'-P energy: -56.469 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -63.367 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -79.259 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -987.666840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.666840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.466840 (E_RNA) where: Base-Base interactions energy: -584.897 where: short stacking energy: -246.223 Base-Backbone interact. energy: -1.557 local terms energy: -286.013130 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -60.200 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -983.861724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.861724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.661724 (E_RNA) where: Base-Base interactions energy: -584.836 where: short stacking energy: -266.451 Base-Backbone interact. energy: -1.039 local terms energy: -282.787083 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -74.345 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -989.674996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.674996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.474996 (E_RNA) where: Base-Base interactions energy: -608.415 where: short stacking energy: -258.652 Base-Backbone interact. energy: 0.347 local terms energy: -266.406752 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -77.152 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -869.527735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.527735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.327735 (E_RNA) where: Base-Base interactions energy: -485.531 where: short stacking energy: -228.107 Base-Backbone interact. energy: -2.411 local terms energy: -266.386096 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -836.180498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.180498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.980498 (E_RNA) where: Base-Base interactions energy: -479.586 where: short stacking energy: -207.141 Base-Backbone interact. energy: -0.095 local terms energy: -241.299442 where: bonds (distance) C4'-P energy: -58.929 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -801.743949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.743949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.543949 (E_RNA) where: Base-Base interactions energy: -458.008 where: short stacking energy: -201.570 Base-Backbone interact. energy: 1.552 local terms energy: -230.087631 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -781.950957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.950957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.750957 (E_RNA) where: Base-Base interactions energy: -446.408 where: short stacking energy: -197.013 Base-Backbone interact. energy: -1.610 local terms energy: -218.732894 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -734.331720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.331720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.731720 (E_RNA) where: Base-Base interactions energy: -426.499 where: short stacking energy: -177.714 Base-Backbone interact. energy: -1.197 local terms energy: -195.035195 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -614.103516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.103516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.303516 (E_RNA) where: Base-Base interactions energy: -336.807 where: short stacking energy: -145.599 Base-Backbone interact. energy: 0.745 local terms energy: -177.242281 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1053.282064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.282064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.082064 (E_RNA) where: Base-Base interactions energy: -641.413 where: short stacking energy: -280.555 Base-Backbone interact. energy: -0.653 local terms energy: -296.015435 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -67.211 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -83.555 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1001.668262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.668262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.268262 (E_RNA) where: Base-Base interactions energy: -597.945 where: short stacking energy: -264.526 Base-Backbone interact. energy: -1.492 local terms energy: -288.831621 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -71.383 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -982.444605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.444605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.044605 (E_RNA) where: Base-Base interactions energy: -581.851 where: short stacking energy: -260.218 Base-Backbone interact. energy: -1.408 local terms energy: -285.785640 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -63.163 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -72.261 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -945.433307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.433307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.833307 (E_RNA) where: Base-Base interactions energy: -576.586 where: short stacking energy: -245.691 Base-Backbone interact. energy: 0.442 local terms energy: -257.688844 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -73.359 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -926.168339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.168339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.968339 (E_RNA) where: Base-Base interactions energy: -560.352 where: short stacking energy: -250.487 Base-Backbone interact. energy: 7.701 local terms energy: -258.316919 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -68.824 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -851.161765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.161765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.161765 (E_RNA) where: Base-Base interactions energy: -476.844 where: short stacking energy: -220.783 Base-Backbone interact. energy: -0.662 local terms energy: -265.655615 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -56.383 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -66.619 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -807.992888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.992888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.392888 (E_RNA) where: Base-Base interactions energy: -482.822 where: short stacking energy: -212.119 Base-Backbone interact. energy: -1.323 local terms energy: -212.247259 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -786.640124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.640124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.240124 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -214.409 Base-Backbone interact. energy: -1.429 local terms energy: -227.391335 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -54.735 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -700.073834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.073834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.673834 (E_RNA) where: Base-Base interactions energy: -377.407 where: short stacking energy: -169.501 Base-Backbone interact. energy: -1.660 local terms energy: -207.607245 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -643.466639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.466639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.466639 (E_RNA) where: Base-Base interactions energy: -345.375 where: short stacking energy: -149.589 Base-Backbone interact. energy: -1.130 local terms energy: -197.961436 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1054.044146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.044146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.844146 (E_RNA) where: Base-Base interactions energy: -631.818 where: short stacking energy: -280.049 Base-Backbone interact. energy: -1.128 local terms energy: -305.897959 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -66.961 flat angles P-C4'-P energy: -49.313 tors. eta vs tors. theta energy: -86.728 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1015.094467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.094467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.894467 (E_RNA) where: Base-Base interactions energy: -629.530 where: short stacking energy: -285.376 Base-Backbone interact. energy: -1.008 local terms energy: -269.356840 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -76.346 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -947.412342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.412342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.212342 (E_RNA) where: Base-Base interactions energy: -560.460 where: short stacking energy: -246.335 Base-Backbone interact. energy: -1.061 local terms energy: -270.691290 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -67.790 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -960.209960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.209960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.809960 (E_RNA) where: Base-Base interactions energy: -564.632 where: short stacking energy: -259.798 Base-Backbone interact. energy: -1.016 local terms energy: -281.161900 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -60.332 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -80.700 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -916.503149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.503149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.503149 (E_RNA) where: Base-Base interactions energy: -545.582 where: short stacking energy: -240.265 Base-Backbone interact. energy: 5.151 local terms energy: -268.072860 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -840.556779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.556779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.356779 (E_RNA) where: Base-Base interactions energy: -497.900 where: short stacking energy: -220.886 Base-Backbone interact. energy: -0.892 local terms energy: -226.564915 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -816.225426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.225426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.825426 (E_RNA) where: Base-Base interactions energy: -475.141 where: short stacking energy: -229.447 Base-Backbone interact. energy: 1.420 local terms energy: -229.103888 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -62.212 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -757.998747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.998747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.598747 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -175.407 Base-Backbone interact. energy: 2.933 local terms energy: -216.928511 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -733.031396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.031396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.631396 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -182.266 Base-Backbone interact. energy: -1.339 local terms energy: -214.732435 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -50.167 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -652.458632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.458632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.058632 (E_RNA) where: Base-Base interactions energy: -357.815 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.384 local terms energy: -189.859521 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -51.068 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1054.866559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.866559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.266559 (E_RNA) where: Base-Base interactions energy: -637.237 where: short stacking energy: -282.893 Base-Backbone interact. energy: -0.450 local terms energy: -305.579453 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -88.300 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -998.597713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.597713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.797713 (E_RNA) where: Base-Base interactions energy: -593.508 where: short stacking energy: -249.447 Base-Backbone interact. energy: 0.466 local terms energy: -295.756131 where: bonds (distance) C4'-P energy: -59.015 bonds (distance) P-C4' energy: -59.170 flat angles C4'-P-C4' energy: -58.376 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -76.765 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -944.371885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.371885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.971885 (E_RNA) where: Base-Base interactions energy: -567.835 where: short stacking energy: -254.471 Base-Backbone interact. energy: -1.447 local terms energy: -261.689276 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -72.576 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -920.301693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.301693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.101693 (E_RNA) where: Base-Base interactions energy: -536.682 where: short stacking energy: -241.471 Base-Backbone interact. energy: -0.932 local terms energy: -267.487743 where: bonds (distance) C4'-P energy: -58.551 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -71.264 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -953.423549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.423549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.023549 (E_RNA) where: Base-Base interactions energy: -573.229 where: short stacking energy: -263.157 Base-Backbone interact. energy: -0.790 local terms energy: -266.004212 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -78.515 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -829.403590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.403590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.203590 (E_RNA) where: Base-Base interactions energy: -475.729 where: short stacking energy: -201.378 Base-Backbone interact. energy: -2.557 local terms energy: -235.917329 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -819.452576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.452576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.252576 (E_RNA) where: Base-Base interactions energy: -458.249 where: short stacking energy: -216.098 Base-Backbone interact. energy: -0.279 local terms energy: -245.725400 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -49.707 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -778.199752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.199752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.599752 (E_RNA) where: Base-Base interactions energy: -448.348 where: short stacking energy: -180.592 Base-Backbone interact. energy: 1.454 local terms energy: -219.705623 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -746.521931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.521931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.321931 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -185.124 Base-Backbone interact. energy: -1.397 local terms energy: -217.604198 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -666.059298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.059298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.659298 (E_RNA) where: Base-Base interactions energy: -359.069 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.295 local terms energy: -193.295252 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1044.916603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.916603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.516603 (E_RNA) where: Base-Base interactions energy: -631.704 where: short stacking energy: -270.030 Base-Backbone interact. energy: -1.265 local terms energy: -298.547715 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -60.630 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -86.726 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1004.565567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.565567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.365567 (E_RNA) where: Base-Base interactions energy: -608.827 where: short stacking energy: -268.740 Base-Backbone interact. energy: 0.580 local terms energy: -281.118926 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -74.171 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -954.229268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.229268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.029268 (E_RNA) where: Base-Base interactions energy: -563.494 where: short stacking energy: -256.683 Base-Backbone interact. energy: -0.622 local terms energy: -274.912919 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -67.175 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -70.742 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -904.835085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.835085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.635085 (E_RNA) where: Base-Base interactions energy: -527.533 where: short stacking energy: -251.410 Base-Backbone interact. energy: -1.233 local terms energy: -260.869536 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -63.409 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -949.753641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.753641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.353641 (E_RNA) where: Base-Base interactions energy: -567.766 where: short stacking energy: -251.054 Base-Backbone interact. energy: -1.116 local terms energy: -267.471660 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -85.206 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -837.495931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.495931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.095931 (E_RNA) where: Base-Base interactions energy: -489.586 where: short stacking energy: -223.421 Base-Backbone interact. energy: -2.149 local terms energy: -232.360853 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -59.934 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -807.160897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.160897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.960897 (E_RNA) where: Base-Base interactions energy: -449.734 where: short stacking energy: -196.926 Base-Backbone interact. energy: -0.174 local terms energy: -251.052369 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -56.998 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -791.640790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.640790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.240790 (E_RNA) where: Base-Base interactions energy: -464.808 where: short stacking energy: -202.246 Base-Backbone interact. energy: -0.093 local terms energy: -213.340243 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -53.356 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -772.635881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.635881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.235881 (E_RNA) where: Base-Base interactions energy: -444.813 where: short stacking energy: -205.429 Base-Backbone interact. energy: 1.893 local terms energy: -216.316561 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -660.457486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.457486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.057486 (E_RNA) where: Base-Base interactions energy: -340.838 where: short stacking energy: -144.691 Base-Backbone interact. energy: 2.053 local terms energy: -208.272492 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1063.301614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.301614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.101614 (E_RNA) where: Base-Base interactions energy: -634.246 where: short stacking energy: -292.992 Base-Backbone interact. energy: -1.128 local terms energy: -312.727958 where: bonds (distance) C4'-P energy: -58.203 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -68.886 flat angles P-C4'-P energy: -45.929 tors. eta vs tors. theta energy: -87.331 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1002.579592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.579592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.779592 (E_RNA) where: Base-Base interactions energy: -608.350 where: short stacking energy: -272.509 Base-Backbone interact. energy: -1.092 local terms energy: -283.337501 where: bonds (distance) C4'-P energy: -57.605 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -65.766 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -76.420 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -986.914512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.914512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.714512 (E_RNA) where: Base-Base interactions energy: -590.068 where: short stacking energy: -259.710 Base-Backbone interact. energy: -0.272 local terms energy: -281.374603 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -76.564 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -980.029549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.029549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.629549 (E_RNA) where: Base-Base interactions energy: -588.430 where: short stacking energy: -263.438 Base-Backbone interact. energy: 3.022 local terms energy: -281.222036 where: bonds (distance) C4'-P energy: -55.101 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -77.286 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -893.299567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.299567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.699567 (E_RNA) where: Base-Base interactions energy: -519.046 where: short stacking energy: -232.238 Base-Backbone interact. energy: -1.743 local terms energy: -260.910466 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -51.962 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -66.902 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -840.971830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.971830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.571830 (E_RNA) where: Base-Base interactions energy: -502.630 where: short stacking energy: -210.993 Base-Backbone interact. energy: -1.277 local terms energy: -223.665515 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -802.214394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.214394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.814394 (E_RNA) where: Base-Base interactions energy: -465.324 where: short stacking energy: -198.819 Base-Backbone interact. energy: -0.154 local terms energy: -223.335862 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -791.465684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.465684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.065684 (E_RNA) where: Base-Base interactions energy: -448.623 where: short stacking energy: -186.110 Base-Backbone interact. energy: -0.369 local terms energy: -229.073833 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -55.349 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -765.873966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.873966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.473966 (E_RNA) where: Base-Base interactions energy: -442.931 where: short stacking energy: -200.130 Base-Backbone interact. energy: 1.559 local terms energy: -211.101827 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -663.136496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.136496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.936496 (E_RNA) where: Base-Base interactions energy: -360.173 where: short stacking energy: -158.438 Base-Backbone interact. energy: 0.446 local terms energy: -188.209802 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1069.666179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.666179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.266179 (E_RNA) where: Base-Base interactions energy: -639.998 where: short stacking energy: -291.868 Base-Backbone interact. energy: -1.292 local terms energy: -314.976724 where: bonds (distance) C4'-P energy: -59.403 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -66.690 flat angles P-C4'-P energy: -47.486 tors. eta vs tors. theta energy: -87.762 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1027.712988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.712988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.512988 (E_RNA) where: Base-Base interactions energy: -639.602 where: short stacking energy: -267.346 Base-Backbone interact. energy: -1.046 local terms energy: -271.865164 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -60.885 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -72.143 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -998.952819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.952819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.752819 (E_RNA) where: Base-Base interactions energy: -596.731 where: short stacking energy: -266.199 Base-Backbone interact. energy: 1.402 local terms energy: -288.423510 where: bonds (distance) C4'-P energy: -59.663 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -59.530 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -76.949 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -965.585221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.585221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.185221 (E_RNA) where: Base-Base interactions energy: -584.219 where: short stacking energy: -265.754 Base-Backbone interact. energy: -1.380 local terms energy: -266.585708 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -892.994753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.994753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.794753 (E_RNA) where: Base-Base interactions energy: -509.588 where: short stacking energy: -233.197 Base-Backbone interact. energy: -0.559 local terms energy: -267.647878 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -71.556 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -875.724790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.724790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.324790 (E_RNA) where: Base-Base interactions energy: -521.653 where: short stacking energy: -225.670 Base-Backbone interact. energy: -0.533 local terms energy: -240.138666 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -60.972 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -793.338900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.338900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.738900 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -190.356 Base-Backbone interact. energy: -0.270 local terms energy: -250.826378 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -46.731 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -783.930514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.930514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.530514 (E_RNA) where: Base-Base interactions energy: -433.738 where: short stacking energy: -210.308 Base-Backbone interact. energy: -0.040 local terms energy: -236.752024 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -61.064 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -751.452903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.452903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.252903 (E_RNA) where: Base-Base interactions energy: -438.289 where: short stacking energy: -187.129 Base-Backbone interact. energy: 1.064 local terms energy: -199.027524 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -646.378025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.378025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.778025 (E_RNA) where: Base-Base interactions energy: -351.704 where: short stacking energy: -145.952 Base-Backbone interact. energy: -2.636 local terms energy: -180.437297 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1068.886705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.886705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.686705 (E_RNA) where: Base-Base interactions energy: -653.766 where: short stacking energy: -300.683 Base-Backbone interact. energy: -0.858 local terms energy: -299.062315 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -66.881 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -83.851 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1017.579914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.579914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.379914 (E_RNA) where: Base-Base interactions energy: -619.994 where: short stacking energy: -273.075 Base-Backbone interact. energy: -0.613 local terms energy: -281.773216 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -76.240 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -961.527609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.527609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.127609 (E_RNA) where: Base-Base interactions energy: -563.718 where: short stacking energy: -264.037 Base-Backbone interact. energy: 0.486 local terms energy: -284.896261 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -82.113 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -973.427909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.427909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.227909 (E_RNA) where: Base-Base interactions energy: -588.815 where: short stacking energy: -272.772 Base-Backbone interact. energy: -0.996 local terms energy: -268.416851 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -80.967 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -858.273531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.273531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.873531 (E_RNA) where: Base-Base interactions energy: -484.712 where: short stacking energy: -215.782 Base-Backbone interact. energy: -0.560 local terms energy: -259.601432 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -54.353 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -895.272536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.272536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.072536 (E_RNA) where: Base-Base interactions energy: -509.143 where: short stacking energy: -231.181 Base-Backbone interact. energy: -2.265 local terms energy: -268.664065 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -60.492 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -829.634340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.634340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.234340 (E_RNA) where: Base-Base interactions energy: -493.616 where: short stacking energy: -229.278 Base-Backbone interact. energy: -1.994 local terms energy: -220.624656 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -756.392243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.392243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.992243 (E_RNA) where: Base-Base interactions energy: -415.437 where: short stacking energy: -182.627 Base-Backbone interact. energy: -0.523 local terms energy: -227.032252 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -773.387611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.387611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.787611 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -188.317 Base-Backbone interact. energy: 0.725 local terms energy: -235.004891 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -683.213240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.213240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.813240 (E_RNA) where: Base-Base interactions energy: -387.624 where: short stacking energy: -168.917 Base-Backbone interact. energy: 3.295 local terms energy: -185.483642 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1067.161913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.161913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.761913 (E_RNA) where: Base-Base interactions energy: -643.363 where: short stacking energy: -283.313 Base-Backbone interact. energy: -0.278 local terms energy: -310.121263 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -86.755 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1023.454213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.454213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.254213 (E_RNA) where: Base-Base interactions energy: -628.715 where: short stacking energy: -271.720 Base-Backbone interact. energy: 1.800 local terms energy: -281.339503 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -59.752 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -71.995 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -972.384770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.384770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.984770 (E_RNA) where: Base-Base interactions energy: -570.555 where: short stacking energy: -266.201 Base-Backbone interact. energy: 0.262 local terms energy: -288.691606 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -65.269 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -78.308 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -946.538545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.538545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.138545 (E_RNA) where: Base-Base interactions energy: -552.187 where: short stacking energy: -243.152 Base-Backbone interact. energy: -1.132 local terms energy: -279.819318 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -48.455 tors. eta vs tors. theta energy: -72.935 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -897.002196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.002196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.602196 (E_RNA) where: Base-Base interactions energy: -529.377 where: short stacking energy: -223.382 Base-Backbone interact. energy: -2.097 local terms energy: -252.127556 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -68.406 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -849.550904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.550904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.150904 (E_RNA) where: Base-Base interactions energy: -508.489 where: short stacking energy: -231.000 Base-Backbone interact. energy: -1.162 local terms energy: -226.500398 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -57.170 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -59.852 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -800.039644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.039644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.639644 (E_RNA) where: Base-Base interactions energy: -453.654 where: short stacking energy: -201.355 Base-Backbone interact. energy: 0.388 local terms energy: -233.373574 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -53.690 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -791.890492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.890492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.690492 (E_RNA) where: Base-Base interactions energy: -429.460 where: short stacking energy: -188.804 Base-Backbone interact. energy: -0.537 local terms energy: -246.693388 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -778.142641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.142641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.742641 (E_RNA) where: Base-Base interactions energy: -448.659 where: short stacking energy: -194.385 Base-Backbone interact. energy: 1.092 local terms energy: -217.175617 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -694.051411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.051411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851411 (E_RNA) where: Base-Base interactions energy: -412.388 where: short stacking energy: -170.260 Base-Backbone interact. energy: 3.161 local terms energy: -169.623958 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1093.930764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.930764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.330764 (E_RNA) where: Base-Base interactions energy: -669.666 where: short stacking energy: -292.588 Base-Backbone interact. energy: -1.578 local terms energy: -311.087051 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -62.237 flat angles C4'-P-C4' energy: -65.572 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -82.800 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -989.238524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.238524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.638524 (E_RNA) where: Base-Base interactions energy: -599.359 where: short stacking energy: -274.141 Base-Backbone interact. energy: -0.683 local terms energy: -277.597305 where: bonds (distance) C4'-P energy: -51.757 bonds (distance) P-C4' energy: -51.512 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -83.212 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -990.151530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.151530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.951530 (E_RNA) where: Base-Base interactions energy: -591.750 where: short stacking energy: -262.410 Base-Backbone interact. energy: -0.499 local terms energy: -282.702797 where: bonds (distance) C4'-P energy: -52.366 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -78.612 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -943.981726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.981726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.381726 (E_RNA) where: Base-Base interactions energy: -560.000 where: short stacking energy: -243.673 Base-Backbone interact. energy: 0.181 local terms energy: -272.563310 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -71.221 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -914.028515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.028515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.828515 (E_RNA) where: Base-Base interactions energy: -531.095 where: short stacking energy: -253.570 Base-Backbone interact. energy: -0.732 local terms energy: -267.001742 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -878.332144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.332144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.732144 (E_RNA) where: Base-Base interactions energy: -511.743 where: short stacking energy: -240.056 Base-Backbone interact. energy: -0.071 local terms energy: -254.918501 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -66.924 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -823.101157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.101157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.701157 (E_RNA) where: Base-Base interactions energy: -467.091 where: short stacking energy: -197.933 Base-Backbone interact. energy: -1.238 local terms energy: -241.372248 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -59.172 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -54.166 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -813.035616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.035616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.635616 (E_RNA) where: Base-Base interactions energy: -456.810 where: short stacking energy: -221.925 Base-Backbone interact. energy: -1.113 local terms energy: -241.712954 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -65.740 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -741.991190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.991190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.591190 (E_RNA) where: Base-Base interactions energy: -409.132 where: short stacking energy: -191.048 Base-Backbone interact. energy: -1.451 local terms energy: -218.008268 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -56.462 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -651.245938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.245938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.645938 (E_RNA) where: Base-Base interactions energy: -352.983 where: short stacking energy: -146.105 Base-Backbone interact. energy: 0.292 local terms energy: -186.954303 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1087.242905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.242905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.042905 (E_RNA) where: Base-Base interactions energy: -665.242 where: short stacking energy: -278.513 Base-Backbone interact. energy: -2.082 local terms energy: -304.718931 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -86.731 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -979.091539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.091539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.891539 (E_RNA) where: Base-Base interactions energy: -594.911 where: short stacking energy: -275.922 Base-Backbone interact. energy: -1.173 local terms energy: -267.807925 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -73.421 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1010.036110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.036110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.836110 (E_RNA) where: Base-Base interactions energy: -602.195 where: short stacking energy: -261.610 Base-Backbone interact. energy: 0.272 local terms energy: -292.912830 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -75.069 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -940.449390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.449390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.849390 (E_RNA) where: Base-Base interactions energy: -575.035 where: short stacking energy: -232.772 Base-Backbone interact. energy: -0.040 local terms energy: -253.774211 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -63.269 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -917.752957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.752957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.552957 (E_RNA) where: Base-Base interactions energy: -542.295 where: short stacking energy: -245.279 Base-Backbone interact. energy: -1.090 local terms energy: -259.168048 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -56.101 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -63.077 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -860.509313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.509313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.309313 (E_RNA) where: Base-Base interactions energy: -500.035 where: short stacking energy: -228.030 Base-Backbone interact. energy: -0.107 local terms energy: -245.168144 where: bonds (distance) C4'-P energy: -47.596 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -64.505 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -837.098345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.098345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.498345 (E_RNA) where: Base-Base interactions energy: -493.593 where: short stacking energy: -228.715 Base-Backbone interact. energy: -1.223 local terms energy: -230.682289 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -53.376 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -800.765481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.765481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.565481 (E_RNA) where: Base-Base interactions energy: -448.116 where: short stacking energy: -200.380 Base-Backbone interact. energy: 3.503 local terms energy: -240.952575 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -682.063062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.063062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.663062 (E_RNA) where: Base-Base interactions energy: -351.751 where: short stacking energy: -159.654 Base-Backbone interact. energy: 2.236 local terms energy: -219.148137 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -45.250 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -678.786304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.786304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786304 (E_RNA) where: Base-Base interactions energy: -372.384 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.624 local terms energy: -197.778842 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1078.643837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.643837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.443837 (E_RNA) where: Base-Base interactions energy: -665.449 where: short stacking energy: -290.883 Base-Backbone interact. energy: -1.225 local terms energy: -296.769544 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -86.761 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -996.757989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.757989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.557989 (E_RNA) where: Base-Base interactions energy: -599.113 where: short stacking energy: -281.415 Base-Backbone interact. energy: 0.294 local terms energy: -282.738700 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -78.478 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1006.663412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.663412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.263412 (E_RNA) where: Base-Base interactions energy: -624.393 where: short stacking energy: -269.405 Base-Backbone interact. energy: 1.498 local terms energy: -270.368744 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -53.036 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -77.827 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -925.934882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.934882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.734882 (E_RNA) where: Base-Base interactions energy: -561.065 where: short stacking energy: -235.957 Base-Backbone interact. energy: 0.572 local terms energy: -250.242117 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -928.055241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.055241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.255241 (E_RNA) where: Base-Base interactions energy: -559.621 where: short stacking energy: -248.308 Base-Backbone interact. energy: -1.438 local terms energy: -257.196150 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -54.459 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -69.270 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -879.226153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.226153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.426153 (E_RNA) where: Base-Base interactions energy: -526.203 where: short stacking energy: -227.857 Base-Backbone interact. energy: 2.924 local terms energy: -246.146951 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -843.400873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.400873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.200873 (E_RNA) where: Base-Base interactions energy: -486.633 where: short stacking energy: -211.460 Base-Backbone interact. energy: -0.781 local terms energy: -240.786512 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -59.815 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -809.041321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.041321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.441321 (E_RNA) where: Base-Base interactions energy: -453.877 where: short stacking energy: -200.660 Base-Backbone interact. energy: 1.286 local terms energy: -244.850816 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -674.592426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.592426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.392426 (E_RNA) where: Base-Base interactions energy: -361.545 where: short stacking energy: -161.538 Base-Backbone interact. energy: -3.038 local terms energy: -194.809807 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -675.007690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.007690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.807690 (E_RNA) where: Base-Base interactions energy: -379.031 where: short stacking energy: -166.404 Base-Backbone interact. energy: -1.165 local terms energy: -179.611536 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1081.111987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.111987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.911987 (E_RNA) where: Base-Base interactions energy: -659.203 where: short stacking energy: -292.103 Base-Backbone interact. energy: -1.763 local terms energy: -304.946486 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -56.109 flat angles C4'-P-C4' energy: -69.657 flat angles P-C4'-P energy: -48.315 tors. eta vs tors. theta energy: -83.726 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -986.531114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.531114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.331114 (E_RNA) where: Base-Base interactions energy: -583.505 where: short stacking energy: -257.036 Base-Backbone interact. energy: 0.417 local terms energy: -288.242804 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -76.868 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -999.205262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.205262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.005262 (E_RNA) where: Base-Base interactions energy: -599.314 where: short stacking energy: -253.205 Base-Backbone interact. energy: 1.232 local terms energy: -285.922717 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -62.910 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -76.018 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -920.229510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.229510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.029510 (E_RNA) where: Base-Base interactions energy: -535.621 where: short stacking energy: -235.453 Base-Backbone interact. energy: -1.984 local terms energy: -267.424637 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -63.784 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -924.833765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.833765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.233765 (E_RNA) where: Base-Base interactions energy: -540.679 where: short stacking energy: -235.508 Base-Backbone interact. energy: -1.026 local terms energy: -271.528489 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -887.481620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.481620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.281620 (E_RNA) where: Base-Base interactions energy: -546.389 where: short stacking energy: -242.452 Base-Backbone interact. energy: -1.872 local terms energy: -224.021159 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -73.738 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -810.168206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.168206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.768206 (E_RNA) where: Base-Base interactions energy: -468.566 where: short stacking energy: -206.965 Base-Backbone interact. energy: 0.201 local terms energy: -228.403177 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -790.478927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.478927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.078927 (E_RNA) where: Base-Base interactions energy: -457.352 where: short stacking energy: -196.627 Base-Backbone interact. energy: 0.238 local terms energy: -219.965221 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -54.236 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -714.251227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.251227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.651227 (E_RNA) where: Base-Base interactions energy: -380.059 where: short stacking energy: -175.795 Base-Backbone interact. energy: -0.275 local terms energy: -222.316515 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -625.468404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.468404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.268404 (E_RNA) where: Base-Base interactions energy: -327.835 where: short stacking energy: -147.040 Base-Backbone interact. energy: -0.377 local terms energy: -200.056530 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1068.748058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.748058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.548058 (E_RNA) where: Base-Base interactions energy: -655.748 where: short stacking energy: -295.747 Base-Backbone interact. energy: -1.943 local terms energy: -295.857344 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -51.042 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -86.401 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1028.058256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.058256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.858256 (E_RNA) where: Base-Base interactions energy: -638.505 where: short stacking energy: -274.447 Base-Backbone interact. energy: -1.183 local terms energy: -273.169707 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -71.548 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -983.701491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.701491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.501491 (E_RNA) where: Base-Base interactions energy: -590.566 where: short stacking energy: -262.468 Base-Backbone interact. energy: -0.936 local terms energy: -276.999127 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -66.071 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -67.184 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -965.399299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.399299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.199299 (E_RNA) where: Base-Base interactions energy: -587.728 where: short stacking energy: -259.948 Base-Backbone interact. energy: -1.420 local terms energy: -261.052095 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -58.138 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -72.263 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -882.163897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.163897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.763897 (E_RNA) where: Base-Base interactions energy: -517.852 where: short stacking energy: -217.453 Base-Backbone interact. energy: -1.414 local terms energy: -249.498297 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -65.626 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -879.575403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.575403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.175403 (E_RNA) where: Base-Base interactions energy: -517.319 where: short stacking energy: -229.851 Base-Backbone interact. energy: -1.451 local terms energy: -247.405311 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -71.871 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -792.128446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.128446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.928446 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -191.986 Base-Backbone interact. energy: 4.499 local terms energy: -241.958367 where: bonds (distance) C4'-P energy: -56.464 bonds (distance) P-C4' energy: -60.785 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -777.720561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.720561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.320561 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -194.459 Base-Backbone interact. energy: -3.151 local terms energy: -223.866088 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -714.388568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.388568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.988568 (E_RNA) where: Base-Base interactions energy: -387.566 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.837 local terms energy: -212.586139 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -645.652130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.652130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.052130 (E_RNA) where: Base-Base interactions energy: -351.344 where: short stacking energy: -157.945 Base-Backbone interact. energy: -1.343 local terms energy: -181.365063 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1065.888817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.888817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.288817 (E_RNA) where: Base-Base interactions energy: -650.645 where: short stacking energy: -293.146 Base-Backbone interact. energy: -1.840 local terms energy: -301.803931 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -63.914 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -92.838 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1036.950622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.950622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.750622 (E_RNA) where: Base-Base interactions energy: -631.002 where: short stacking energy: -280.754 Base-Backbone interact. energy: 0.084 local terms energy: -290.833158 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -83.201 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -977.520989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.520989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.120989 (E_RNA) where: Base-Base interactions energy: -595.262 where: short stacking energy: -281.643 Base-Backbone interact. energy: 0.349 local terms energy: -269.207609 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -69.597 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -982.173874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.173874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.373874 (E_RNA) where: Base-Base interactions energy: -595.265 where: short stacking energy: -266.473 Base-Backbone interact. energy: -0.726 local terms energy: -276.382460 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -60.149 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -70.676 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -878.864455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.864455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.664455 (E_RNA) where: Base-Base interactions energy: -528.713 where: short stacking energy: -226.687 Base-Backbone interact. energy: 1.573 local terms energy: -236.523989 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -58.186 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -901.470623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.470623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.070623 (E_RNA) where: Base-Base interactions energy: -531.557 where: short stacking energy: -226.270 Base-Backbone interact. energy: -1.466 local terms energy: -255.047853 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -59.095 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -807.991555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.991555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.591555 (E_RNA) where: Base-Base interactions energy: -466.228 where: short stacking energy: -194.098 Base-Backbone interact. energy: -0.558 local terms energy: -227.805688 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -56.880 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -778.423251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.423251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.423251 (E_RNA) where: Base-Base interactions energy: -449.052 where: short stacking energy: -194.326 Base-Backbone interact. energy: -0.324 local terms energy: -221.046514 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -704.889453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.889453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.289453 (E_RNA) where: Base-Base interactions energy: -382.365 where: short stacking energy: -164.614 Base-Backbone interact. energy: -1.150 local terms energy: -209.774482 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -634.474852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.474852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.274852 (E_RNA) where: Base-Base interactions energy: -333.329 where: short stacking energy: -149.179 Base-Backbone interact. energy: 1.884 local terms energy: -187.830015 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1058.992738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.992738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.592738 (E_RNA) where: Base-Base interactions energy: -647.387 where: short stacking energy: -291.703 Base-Backbone interact. energy: -0.854 local terms energy: -297.352060 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -91.778 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1021.063601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.063601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.663601 (E_RNA) where: Base-Base interactions energy: -622.104 where: short stacking energy: -254.383 Base-Backbone interact. energy: -0.577 local terms energy: -284.983538 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -62.799 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -79.423 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -963.625304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.625304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.425304 (E_RNA) where: Base-Base interactions energy: -562.404 where: short stacking energy: -249.085 Base-Backbone interact. energy: -0.377 local terms energy: -285.644134 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -69.627 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -958.808740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.808740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.408740 (E_RNA) where: Base-Base interactions energy: -583.749 where: short stacking energy: -252.892 Base-Backbone interact. energy: -1.994 local terms energy: -259.664955 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -72.847 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -891.247341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.247341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.647341 (E_RNA) where: Base-Base interactions energy: -526.423 where: short stacking energy: -218.835 Base-Backbone interact. energy: 1.398 local terms energy: -254.622640 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -64.617 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -857.542352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.542352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.942352 (E_RNA) where: Base-Base interactions energy: -499.683 where: short stacking energy: -212.591 Base-Backbone interact. energy: -1.134 local terms energy: -245.125047 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -36.794 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -867.149442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.149442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.749442 (E_RNA) where: Base-Base interactions energy: -509.290 where: short stacking energy: -213.016 Base-Backbone interact. energy: 1.341 local terms energy: -245.801159 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -67.530 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -718.947084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.947084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.147084 (E_RNA) where: Base-Base interactions energy: -395.545 where: short stacking energy: -192.988 Base-Backbone interact. energy: -1.158 local terms energy: -212.443724 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -734.340544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.340544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.740544 (E_RNA) where: Base-Base interactions energy: -405.151 where: short stacking energy: -191.580 Base-Backbone interact. energy: 1.437 local terms energy: -219.026788 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -706.022973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.022973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.422973 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -186.284 Base-Backbone interact. energy: 1.438 local terms energy: -199.325186 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1059.233872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.233872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.833872 (E_RNA) where: Base-Base interactions energy: -643.866 where: short stacking energy: -291.959 Base-Backbone interact. energy: 0.614 local terms energy: -302.581763 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -51.798 tors. eta vs tors. theta energy: -84.959 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1025.569302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.569302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.969302 (E_RNA) where: Base-Base interactions energy: -627.470 where: short stacking energy: -278.259 Base-Backbone interact. energy: -0.835 local terms energy: -285.664702 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -82.752 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -981.300941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.300941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.100941 (E_RNA) where: Base-Base interactions energy: -588.797 where: short stacking energy: -251.657 Base-Backbone interact. energy: 0.321 local terms energy: -277.625830 where: bonds (distance) C4'-P energy: -52.735 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -60.320 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -73.524 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -933.107257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.107257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.507257 (E_RNA) where: Base-Base interactions energy: -562.203 where: short stacking energy: -255.917 Base-Backbone interact. energy: -0.661 local terms energy: -258.642777 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -47.734 flat angles C4'-P-C4' energy: -57.396 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -76.129 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -870.528322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.528322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.128322 (E_RNA) where: Base-Base interactions energy: -494.144 where: short stacking energy: -210.626 Base-Backbone interact. energy: -1.340 local terms energy: -261.644240 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -57.883 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -59.041 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -849.756730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.756730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.956730 (E_RNA) where: Base-Base interactions energy: -483.297 where: short stacking energy: -214.624 Base-Backbone interact. energy: -1.562 local terms energy: -255.097729 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -69.188 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -862.715633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.715633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.315633 (E_RNA) where: Base-Base interactions energy: -500.843 where: short stacking energy: -223.071 Base-Backbone interact. energy: -1.335 local terms energy: -247.138019 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -59.665 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -61.629 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -759.317200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.317200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.717200 (E_RNA) where: Base-Base interactions energy: -422.602 where: short stacking energy: -180.493 Base-Backbone interact. energy: -0.252 local terms energy: -224.863372 where: bonds (distance) C4'-P energy: -49.717 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -724.891399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.891399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.291399 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -187.764 Base-Backbone interact. energy: -1.116 local terms energy: -211.713527 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -745.851874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.851874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.651874 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -198.524 Base-Backbone interact. energy: -1.091 local terms energy: -208.110082 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -49.771 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1064.773943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.773943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.573943 (E_RNA) where: Base-Base interactions energy: -644.408 where: short stacking energy: -287.175 Base-Backbone interact. energy: 0.067 local terms energy: -305.232834 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -88.180 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1027.492836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.492836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.092836 (E_RNA) where: Base-Base interactions energy: -636.633 where: short stacking energy: -277.444 Base-Backbone interact. energy: 0.282 local terms energy: -277.742290 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -59.392 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -79.344 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -951.655987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.655987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.255987 (E_RNA) where: Base-Base interactions energy: -561.125 where: short stacking energy: -240.848 Base-Backbone interact. energy: -1.147 local terms energy: -275.983257 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -77.368 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -959.091671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.091671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.691671 (E_RNA) where: Base-Base interactions energy: -567.204 where: short stacking energy: -259.195 Base-Backbone interact. energy: -1.399 local terms energy: -277.088233 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -74.269 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -868.052658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.052658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.652658 (E_RNA) where: Base-Base interactions energy: -496.389 where: short stacking energy: -239.103 Base-Backbone interact. energy: 0.646 local terms energy: -258.910083 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -68.149 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -845.819167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.819167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.419167 (E_RNA) where: Base-Base interactions energy: -499.774 where: short stacking energy: -229.899 Base-Backbone interact. energy: 1.631 local terms energy: -234.276385 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -61.728 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -832.265490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.265490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.665490 (E_RNA) where: Base-Base interactions energy: -468.207 where: short stacking energy: -223.388 Base-Backbone interact. energy: -0.142 local terms energy: -252.315939 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -55.824 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -751.638369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.638369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.038369 (E_RNA) where: Base-Base interactions energy: -407.389 where: short stacking energy: -203.725 Base-Backbone interact. energy: -0.516 local terms energy: -232.133315 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -745.509556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.509556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.909556 (E_RNA) where: Base-Base interactions energy: -409.477 where: short stacking energy: -176.851 Base-Backbone interact. energy: -0.253 local terms energy: -224.179589 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -698.597567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.597567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.397567 (E_RNA) where: Base-Base interactions energy: -367.845 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.729 local terms energy: -214.823041 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1075.016551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.016551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.816551 (E_RNA) where: Base-Base interactions energy: -661.939 where: short stacking energy: -296.282 Base-Backbone interact. energy: -0.547 local terms energy: -297.330060 where: bonds (distance) C4'-P energy: -56.824 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -39.017 tors. eta vs tors. theta energy: -78.985 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1002.532438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.532438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.732438 (E_RNA) where: Base-Base interactions energy: -617.701 where: short stacking energy: -275.509 Base-Backbone interact. energy: -1.967 local terms energy: -273.064659 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -38.411 tors. eta vs tors. theta energy: -77.276 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1001.341791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.341791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.141791 (E_RNA) where: Base-Base interactions energy: -609.505 where: short stacking energy: -267.952 Base-Backbone interact. energy: -0.067 local terms energy: -276.570008 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -78.749 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -921.359541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.359541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.959541 (E_RNA) where: Base-Base interactions energy: -530.266 where: short stacking energy: -234.814 Base-Backbone interact. energy: -0.681 local terms energy: -277.012829 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -865.599372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.599372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.399372 (E_RNA) where: Base-Base interactions energy: -500.881 where: short stacking energy: -224.146 Base-Backbone interact. energy: 3.818 local terms energy: -253.336086 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -60.976 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -873.431216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.431216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.031216 (E_RNA) where: Base-Base interactions energy: -490.893 where: short stacking energy: -229.383 Base-Backbone interact. energy: -2.193 local terms energy: -266.945771 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -74.728 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -823.457932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.457932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.057932 (E_RNA) where: Base-Base interactions energy: -473.650 where: short stacking energy: -217.325 Base-Backbone interact. energy: 0.207 local terms energy: -236.614631 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -736.471437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.471437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.071437 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -188.446 Base-Backbone interact. energy: -0.091 local terms energy: -203.834473 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -706.804437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.804437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.604437 (E_RNA) where: Base-Base interactions energy: -371.029 where: short stacking energy: -163.289 Base-Backbone interact. energy: -3.037 local terms energy: -217.539099 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -44.592 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -719.050793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.050793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.650793 (E_RNA) where: Base-Base interactions energy: -388.270 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.707 local terms energy: -216.673657 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1070.076650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.076650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.876650 (E_RNA) where: Base-Base interactions energy: -669.804 where: short stacking energy: -297.128 Base-Backbone interact. energy: 0.776 local terms energy: -285.849401 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -58.411 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -84.233 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1015.047727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.047727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.847727 (E_RNA) where: Base-Base interactions energy: -627.314 where: short stacking energy: -285.522 Base-Backbone interact. energy: -0.364 local terms energy: -272.169481 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -54.401 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -83.295 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -999.069178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.069178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.869178 (E_RNA) where: Base-Base interactions energy: -603.522 where: short stacking energy: -260.321 Base-Backbone interact. energy: 3.501 local terms energy: -283.847401 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -69.220 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -80.528 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -938.871141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.871141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.071141 (E_RNA) where: Base-Base interactions energy: -547.957 where: short stacking energy: -258.522 Base-Backbone interact. energy: -0.805 local terms energy: -280.309325 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -60.908 flat angles C4'-P-C4' energy: -61.648 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -72.924 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -857.976223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.976223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.576223 (E_RNA) where: Base-Base interactions energy: -505.667 where: short stacking energy: -209.124 Base-Backbone interact. energy: 0.946 local terms energy: -239.855743 where: bonds (distance) C4'-P energy: -51.808 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -831.811804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.811804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.211804 (E_RNA) where: Base-Base interactions energy: -472.824 where: short stacking energy: -201.894 Base-Backbone interact. energy: -0.982 local terms energy: -246.406293 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -57.786 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -835.654358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.654358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.454358 (E_RNA) where: Base-Base interactions energy: -469.725 where: short stacking energy: -203.646 Base-Backbone interact. energy: -0.259 local terms energy: -250.470684 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -728.331317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.331317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.931317 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -183.788 Base-Backbone interact. energy: 2.795 local terms energy: -206.915488 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -710.626916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.626916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426916 (E_RNA) where: Base-Base interactions energy: -397.458 where: short stacking energy: -187.339 Base-Backbone interact. energy: -0.978 local terms energy: -196.990630 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -36.566 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -720.768621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.768621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.568621 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.797 local terms energy: -201.719304 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1077.982886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.982886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.982886 (E_RNA) where: Base-Base interactions energy: -663.820 where: short stacking energy: -292.846 Base-Backbone interact. energy: -1.090 local terms energy: -305.073143 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -67.458 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -88.355 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -999.698053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.698053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.498053 (E_RNA) where: Base-Base interactions energy: -590.449 where: short stacking energy: -256.435 Base-Backbone interact. energy: -0.472 local terms energy: -293.577339 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -46.845 tors. eta vs tors. theta energy: -79.814 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -994.888306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.888306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.288306 (E_RNA) where: Base-Base interactions energy: -596.555 where: short stacking energy: -272.638 Base-Backbone interact. energy: 0.892 local terms energy: -287.625491 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -58.126 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -81.514 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -962.361396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.361396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.161396 (E_RNA) where: Base-Base interactions energy: -571.853 where: short stacking energy: -256.725 Base-Backbone interact. energy: -1.401 local terms energy: -273.906694 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -62.390 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -74.193 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -908.153528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.153528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.953528 (E_RNA) where: Base-Base interactions energy: -532.605 where: short stacking energy: -224.798 Base-Backbone interact. energy: 1.809 local terms energy: -262.157421 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -860.206094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.206094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.806094 (E_RNA) where: Base-Base interactions energy: -482.123 where: short stacking energy: -199.348 Base-Backbone interact. energy: -0.543 local terms energy: -264.139255 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -58.095 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -40.237 tors. eta vs tors. theta energy: -63.150 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -800.555194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.555194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.955194 (E_RNA) where: Base-Base interactions energy: -466.824 where: short stacking energy: -198.156 Base-Backbone interact. energy: 3.671 local terms energy: -225.802136 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -729.133055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.133055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.333055 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -173.967 Base-Backbone interact. energy: -0.461 local terms energy: -224.696741 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -733.536889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.536889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.136889 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -177.171 Base-Backbone interact. energy: 3.333 local terms energy: -217.092047 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -679.689851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.689851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.689851 (E_RNA) where: Base-Base interactions energy: -364.156 where: short stacking energy: -168.591 Base-Backbone interact. energy: 0.691 local terms energy: -208.225038 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1057.129991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.129991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.929991 (E_RNA) where: Base-Base interactions energy: -647.879 where: short stacking energy: -305.973 Base-Backbone interact. energy: -0.046 local terms energy: -294.004711 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -91.117 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1042.836999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.836999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.636999 (E_RNA) where: Base-Base interactions energy: -628.622 where: short stacking energy: -276.454 Base-Backbone interact. energy: 0.161 local terms energy: -299.176287 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -63.503 flat angles C4'-P-C4' energy: -65.836 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -84.044 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -981.121763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.121763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.921763 (E_RNA) where: Base-Base interactions energy: -581.732 where: short stacking energy: -266.421 Base-Backbone interact. energy: -0.305 local terms energy: -283.884583 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -72.014 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -929.103878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.103878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.903878 (E_RNA) where: Base-Base interactions energy: -532.866 where: short stacking energy: -265.842 Base-Backbone interact. energy: -2.541 local terms energy: -278.497579 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -44.154 tors. eta vs tors. theta energy: -73.179 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -943.767281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.767281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.567281 (E_RNA) where: Base-Base interactions energy: -581.045 where: short stacking energy: -249.085 Base-Backbone interact. energy: 4.942 local terms energy: -252.464007 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -67.451 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -818.934931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.934931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.334931 (E_RNA) where: Base-Base interactions energy: -469.510 where: short stacking energy: -187.927 Base-Backbone interact. energy: -0.308 local terms energy: -237.517118 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -792.109917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.109917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.309917 (E_RNA) where: Base-Base interactions energy: -450.294 where: short stacking energy: -204.432 Base-Backbone interact. energy: 0.819 local terms energy: -232.834630 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -54.297 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -745.204451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.204451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.804451 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -184.421 Base-Backbone interact. energy: -1.486 local terms energy: -225.346108 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -718.311826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.311826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.911826 (E_RNA) where: Base-Base interactions energy: -398.305 where: short stacking energy: -177.396 Base-Backbone interact. energy: -0.373 local terms energy: -206.234435 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -656.364099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.364099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.964099 (E_RNA) where: Base-Base interactions energy: -359.401 where: short stacking energy: -153.251 Base-Backbone interact. energy: -1.270 local terms energy: -182.293095 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1069.104020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.104020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.904020 (E_RNA) where: Base-Base interactions energy: -633.191 where: short stacking energy: -288.841 Base-Backbone interact. energy: -1.131 local terms energy: -319.582177 where: bonds (distance) C4'-P energy: -64.183 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -65.432 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -90.698 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1009.872541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.872541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.272541 (E_RNA) where: Base-Base interactions energy: -628.570 where: short stacking energy: -273.673 Base-Backbone interact. energy: 0.731 local terms energy: -270.434290 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -76.477 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -931.279084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.279084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.079084 (E_RNA) where: Base-Base interactions energy: -537.276 where: short stacking energy: -252.957 Base-Backbone interact. energy: -1.335 local terms energy: -277.467952 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -79.429 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -972.011694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.011694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.811694 (E_RNA) where: Base-Base interactions energy: -579.086 where: short stacking energy: -246.922 Base-Backbone interact. energy: -0.333 local terms energy: -277.392890 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -938.274986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.274986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.674986 (E_RNA) where: Base-Base interactions energy: -548.777 where: short stacking energy: -245.727 Base-Backbone interact. energy: -0.753 local terms energy: -277.145169 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -75.501 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -842.836859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.836859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.436859 (E_RNA) where: Base-Base interactions energy: -472.724 where: short stacking energy: -211.249 Base-Backbone interact. energy: -0.256 local terms energy: -256.457378 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -61.201 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -828.167614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.167614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.967614 (E_RNA) where: Base-Base interactions energy: -453.064 where: short stacking energy: -202.669 Base-Backbone interact. energy: -0.372 local terms energy: -259.532041 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -60.277 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -59.191 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -799.161172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.161172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.761172 (E_RNA) where: Base-Base interactions energy: -449.691 where: short stacking energy: -210.176 Base-Backbone interact. energy: -0.188 local terms energy: -235.881649 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -55.031 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -685.735543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.735543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535543 (E_RNA) where: Base-Base interactions energy: -366.291 where: short stacking energy: -154.421 Base-Backbone interact. energy: 2.143 local terms energy: -206.386567 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -660.134306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.134306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.734306 (E_RNA) where: Base-Base interactions energy: -353.168 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.279 local terms energy: -193.287252 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1069.473687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.473687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.273687 (E_RNA) where: Base-Base interactions energy: -642.173 where: short stacking energy: -284.930 Base-Backbone interact. energy: -1.190 local terms energy: -310.910840 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -60.564 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -90.864 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -998.466928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.466928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.266928 (E_RNA) where: Base-Base interactions energy: -604.967 where: short stacking energy: -270.937 Base-Backbone interact. energy: -2.338 local terms energy: -275.961854 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -74.809 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -953.148799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.148799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.948799 (E_RNA) where: Base-Base interactions energy: -566.360 where: short stacking energy: -259.737 Base-Backbone interact. energy: 0.470 local terms energy: -272.058701 where: bonds (distance) C4'-P energy: -47.825 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -64.151 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -965.889638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.889638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.089638 (E_RNA) where: Base-Base interactions energy: -591.965 where: short stacking energy: -265.492 Base-Backbone interact. energy: -2.144 local terms energy: -261.980849 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -77.666 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -918.146920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.146920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.146920 (E_RNA) where: Base-Base interactions energy: -547.149 where: short stacking energy: -231.052 Base-Backbone interact. energy: -1.755 local terms energy: -261.242571 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -51.429 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -68.849 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -848.907520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.907520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.707520 (E_RNA) where: Base-Base interactions energy: -485.953 where: short stacking energy: -225.067 Base-Backbone interact. energy: -1.106 local terms energy: -246.648666 where: bonds (distance) C4'-P energy: -54.683 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -45.451 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -57.422 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -830.359592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.359592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.159592 (E_RNA) where: Base-Base interactions energy: -465.527 where: short stacking energy: -207.968 Base-Backbone interact. energy: -0.272 local terms energy: -249.359829 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -63.155 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -758.455749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.455749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.255749 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -196.699 Base-Backbone interact. energy: 0.449 local terms energy: -202.474588 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -739.310129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.310129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.710129 (E_RNA) where: Base-Base interactions energy: -416.637 where: short stacking energy: -186.045 Base-Backbone interact. energy: -1.969 local terms energy: -209.104066 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -667.839925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.839925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.439925 (E_RNA) where: Base-Base interactions energy: -363.769 where: short stacking energy: -145.098 Base-Backbone interact. energy: 0.084 local terms energy: -190.755270 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -22.640 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1021.731100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.731100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.331100 (E_RNA) where: Base-Base interactions energy: -609.944 where: short stacking energy: -274.724 Base-Backbone interact. energy: 2.597 local terms energy: -300.984107 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -63.517 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -79.952 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1053.523440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.523440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.323440 (E_RNA) where: Base-Base interactions energy: -647.945 where: short stacking energy: -277.518 Base-Backbone interact. energy: -0.872 local terms energy: -289.505708 where: bonds (distance) C4'-P energy: -46.114 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -47.043 tors. eta vs tors. theta energy: -84.365 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -986.132021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.132021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.732021 (E_RNA) where: Base-Base interactions energy: -593.190 where: short stacking energy: -265.595 Base-Backbone interact. energy: 0.015 local terms energy: -279.557004 where: bonds (distance) C4'-P energy: -54.040 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -57.363 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -75.378 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -927.349849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.349849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.149849 (E_RNA) where: Base-Base interactions energy: -551.769 where: short stacking energy: -243.922 Base-Backbone interact. energy: -0.827 local terms energy: -259.554339 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -68.087 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -916.754975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.754975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.154975 (E_RNA) where: Base-Base interactions energy: -538.734 where: short stacking energy: -233.955 Base-Backbone interact. energy: -1.207 local terms energy: -265.213434 where: bonds (distance) C4'-P energy: -46.373 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -67.850 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -867.677039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.677039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.077039 (E_RNA) where: Base-Base interactions energy: -504.518 where: short stacking energy: -234.119 Base-Backbone interact. energy: -1.884 local terms energy: -249.674634 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -68.217 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -758.561298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.561298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.161298 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -180.552 Base-Backbone interact. energy: -0.251 local terms energy: -234.426326 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -787.088510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.088510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.488510 (E_RNA) where: Base-Base interactions energy: -453.537 where: short stacking energy: -205.895 Base-Backbone interact. energy: -0.279 local terms energy: -221.672789 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -725.757513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.757513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.557513 (E_RNA) where: Base-Base interactions energy: -414.976 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.757 local terms energy: -194.824350 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -663.398958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.398958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.998958 (E_RNA) where: Base-Base interactions energy: -359.260 where: short stacking energy: -146.985 Base-Backbone interact. energy: -0.022 local terms energy: -190.716673 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1038.209410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.209410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.009410 (E_RNA) where: Base-Base interactions energy: -620.440 where: short stacking energy: -286.813 Base-Backbone interact. energy: -1.757 local terms energy: -300.812135 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -64.596 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -83.889 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1044.011248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.011248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.211248 (E_RNA) where: Base-Base interactions energy: -629.646 where: short stacking energy: -285.675 Base-Backbone interact. energy: 0.333 local terms energy: -304.898143 where: bonds (distance) C4'-P energy: -55.626 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -61.633 flat angles P-C4'-P energy: -53.411 tors. eta vs tors. theta energy: -89.172 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -991.073251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.073251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.673251 (E_RNA) where: Base-Base interactions energy: -616.596 where: short stacking energy: -255.712 Base-Backbone interact. energy: -0.416 local terms energy: -260.661520 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -57.109 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -919.234256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.234256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.034256 (E_RNA) where: Base-Base interactions energy: -507.844 where: short stacking energy: -230.486 Base-Backbone interact. energy: -3.223 local terms energy: -292.967118 where: bonds (distance) C4'-P energy: -61.009 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -73.545 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -910.043253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.043253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.843253 (E_RNA) where: Base-Base interactions energy: -542.509 where: short stacking energy: -230.557 Base-Backbone interact. energy: 0.550 local terms energy: -252.884143 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -60.760 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -65.765 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -838.922993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.922993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.322993 (E_RNA) where: Base-Base interactions energy: -474.694 where: short stacking energy: -210.820 Base-Backbone interact. energy: 0.273 local terms energy: -252.902272 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -59.674 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -794.472419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.472419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.672419 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -200.534 Base-Backbone interact. energy: -0.715 local terms energy: -243.342671 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -769.861513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.861513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.661513 (E_RNA) where: Base-Base interactions energy: -426.998 where: short stacking energy: -194.323 Base-Backbone interact. energy: -1.160 local terms energy: -226.503506 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -704.958582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.958582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.758582 (E_RNA) where: Base-Base interactions energy: -389.514 where: short stacking energy: -170.514 Base-Backbone interact. energy: 2.570 local terms energy: -202.814337 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -676.654409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.654409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.054409 (E_RNA) where: Base-Base interactions energy: -349.630 where: short stacking energy: -148.009 Base-Backbone interact. energy: 0.147 local terms energy: -215.571288 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -55.511 flat angles C4'-P-C4' energy: -49.428 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1058.450922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.450922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.050922 (E_RNA) where: Base-Base interactions energy: -648.935 where: short stacking energy: -287.281 Base-Backbone interact. energy: -0.493 local terms energy: -295.622433 where: bonds (distance) C4'-P energy: -60.864 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -84.614 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1010.769236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.769236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.369236 (E_RNA) where: Base-Base interactions energy: -618.813 where: short stacking energy: -271.978 Base-Backbone interact. energy: -1.235 local terms energy: -277.321551 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -56.913 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -79.776 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -980.661411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.661411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.261411 (E_RNA) where: Base-Base interactions energy: -597.602 where: short stacking energy: -246.556 Base-Backbone interact. energy: 1.673 local terms energy: -271.331569 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -42.446 tors. eta vs tors. theta energy: -67.174 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -918.419770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.419770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.019770 (E_RNA) where: Base-Base interactions energy: -537.968 where: short stacking energy: -249.224 Base-Backbone interact. energy: -0.230 local terms energy: -266.821728 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -73.668 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -864.307836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.307836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.107836 (E_RNA) where: Base-Base interactions energy: -502.714 where: short stacking energy: -214.927 Base-Backbone interact. energy: 0.268 local terms energy: -246.662463 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -870.387620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.387620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.187620 (E_RNA) where: Base-Base interactions energy: -513.290 where: short stacking energy: -222.048 Base-Backbone interact. energy: 3.525 local terms energy: -245.422895 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -62.189 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -781.550850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.550850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.150850 (E_RNA) where: Base-Base interactions energy: -433.920 where: short stacking energy: -193.810 Base-Backbone interact. energy: -0.235 local terms energy: -233.995485 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -56.282 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -768.660738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.660738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.260738 (E_RNA) where: Base-Base interactions energy: -416.673 where: short stacking energy: -193.487 Base-Backbone interact. energy: -0.272 local terms energy: -238.316188 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -676.056483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.056483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.256483 (E_RNA) where: Base-Base interactions energy: -370.544 where: short stacking energy: -166.068 Base-Backbone interact. energy: 1.151 local terms energy: -196.863165 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -682.339965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.339965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.139965 (E_RNA) where: Base-Base interactions energy: -364.481 where: short stacking energy: -167.201 Base-Backbone interact. energy: -1.833 local terms energy: -200.826327 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1064.754983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.754983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.354983 (E_RNA) where: Base-Base interactions energy: -644.887 where: short stacking energy: -287.668 Base-Backbone interact. energy: -0.376 local terms energy: -306.092654 where: bonds (distance) C4'-P energy: -56.263 bonds (distance) P-C4' energy: -57.144 flat angles C4'-P-C4' energy: -61.949 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -86.232 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1043.158922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.158922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.958922 (E_RNA) where: Base-Base interactions energy: -643.758 where: short stacking energy: -280.253 Base-Backbone interact. energy: -1.144 local terms energy: -283.056253 where: bonds (distance) C4'-P energy: -56.057 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -84.887 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1008.469602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.469602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.069602 (E_RNA) where: Base-Base interactions energy: -602.522 where: short stacking energy: -260.134 Base-Backbone interact. energy: -2.287 local terms energy: -290.259945 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -82.800 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -890.862749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.862749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.662749 (E_RNA) where: Base-Base interactions energy: -511.631 where: short stacking energy: -237.454 Base-Backbone interact. energy: -0.232 local terms energy: -263.800050 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -70.062 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -875.066166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.066166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.466166 (E_RNA) where: Base-Base interactions energy: -493.214 where: short stacking energy: -226.953 Base-Backbone interact. energy: -0.382 local terms energy: -269.870379 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -56.892 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -844.750235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.750235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.350235 (E_RNA) where: Base-Base interactions energy: -493.256 where: short stacking energy: -214.092 Base-Backbone interact. energy: -0.563 local terms energy: -237.531352 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -57.831 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -770.311429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.311429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.911429 (E_RNA) where: Base-Base interactions energy: -434.068 where: short stacking energy: -200.769 Base-Backbone interact. energy: 1.615 local terms energy: -224.457993 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -709.472461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.472461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.072461 (E_RNA) where: Base-Base interactions energy: -371.309 where: short stacking energy: -153.902 Base-Backbone interact. energy: -0.685 local terms energy: -224.078553 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -59.418 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -767.108282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.108282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.708282 (E_RNA) where: Base-Base interactions energy: -441.476 where: short stacking energy: -187.541 Base-Backbone interact. energy: 4.751 local terms energy: -216.983148 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -678.017982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.017982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.817982 (E_RNA) where: Base-Base interactions energy: -361.011 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.812 local terms energy: -200.994961 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1043.594592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.594592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.394592 (E_RNA) where: Base-Base interactions energy: -636.401 where: short stacking energy: -287.682 Base-Backbone interact. energy: -1.527 local terms energy: -290.466101 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -57.867 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -48.194 tors. eta vs tors. theta energy: -81.287 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1054.841389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.841389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.241389 (E_RNA) where: Base-Base interactions energy: -640.402 where: short stacking energy: -272.655 Base-Backbone interact. energy: -1.127 local terms energy: -301.712620 where: bonds (distance) C4'-P energy: -60.092 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -65.654 flat angles P-C4'-P energy: -47.939 tors. eta vs tors. theta energy: -81.839 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1009.643899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.643899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.643899 (E_RNA) where: Base-Base interactions energy: -610.349 where: short stacking energy: -269.964 Base-Backbone interact. energy: -1.298 local terms energy: -289.996761 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -67.990 flat angles P-C4'-P energy: -35.055 tors. eta vs tors. theta energy: -77.320 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -898.849699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.849699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.049699 (E_RNA) where: Base-Base interactions energy: -518.745 where: short stacking energy: -246.778 Base-Backbone interact. energy: -0.158 local terms energy: -270.147260 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -74.508 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -911.893847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.893847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.693847 (E_RNA) where: Base-Base interactions energy: -542.338 where: short stacking energy: -232.824 Base-Backbone interact. energy: -0.231 local terms energy: -254.124944 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -65.142 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -831.800923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.800923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.400923 (E_RNA) where: Base-Base interactions energy: -481.336 where: short stacking energy: -212.116 Base-Backbone interact. energy: -1.878 local terms energy: -235.186958 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -772.699334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.699334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.499334 (E_RNA) where: Base-Base interactions energy: -416.048 where: short stacking energy: -183.109 Base-Backbone interact. energy: -0.433 local terms energy: -241.018841 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -713.981098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.981098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.381098 (E_RNA) where: Base-Base interactions energy: -377.153 where: short stacking energy: -164.592 Base-Backbone interact. energy: 0.865 local terms energy: -226.093128 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -725.921508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.921508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.321508 (E_RNA) where: Base-Base interactions energy: -394.406 where: short stacking energy: -167.283 Base-Backbone interact. energy: -1.264 local terms energy: -218.651230 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -692.455018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.455018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855018 (E_RNA) where: Base-Base interactions energy: -382.617 where: short stacking energy: -153.419 Base-Backbone interact. energy: -2.088 local terms energy: -196.150291 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1055.858283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.858283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.658283 (E_RNA) where: Base-Base interactions energy: -650.358 where: short stacking energy: -277.061 Base-Backbone interact. energy: 4.687 local terms energy: -294.986612 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -60.783 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -83.273 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1039.472668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.472668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.272668 (E_RNA) where: Base-Base interactions energy: -629.228 where: short stacking energy: -274.028 Base-Backbone interact. energy: -0.345 local terms energy: -294.699329 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -79.756 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -992.785448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.785448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.185448 (E_RNA) where: Base-Base interactions energy: -613.569 where: short stacking energy: -265.339 Base-Backbone interact. energy: -0.625 local terms energy: -266.991986 where: bonds (distance) C4'-P energy: -57.282 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -70.999 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -924.144865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.144865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.944865 (E_RNA) where: Base-Base interactions energy: -546.532 where: short stacking energy: -251.793 Base-Backbone interact. energy: -0.238 local terms energy: -262.175381 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -60.004 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -920.804095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.804095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.604095 (E_RNA) where: Base-Base interactions energy: -535.743 where: short stacking energy: -253.077 Base-Backbone interact. energy: 0.928 local terms energy: -270.788794 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -820.256101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.256101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.056101 (E_RNA) where: Base-Base interactions energy: -463.685 where: short stacking energy: -230.535 Base-Backbone interact. energy: 0.227 local terms energy: -241.597454 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -62.467 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -806.947335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.947335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.347335 (E_RNA) where: Base-Base interactions energy: -460.048 where: short stacking energy: -209.567 Base-Backbone interact. energy: 3.091 local terms energy: -238.390473 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -781.174182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.174182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.774182 (E_RNA) where: Base-Base interactions energy: -436.243 where: short stacking energy: -194.769 Base-Backbone interact. energy: 0.810 local terms energy: -232.340920 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -55.893 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -695.655604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.655604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.055604 (E_RNA) where: Base-Base interactions energy: -389.108 where: short stacking energy: -179.630 Base-Backbone interact. energy: -1.562 local terms energy: -193.385349 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -707.099738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.099738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.699738 (E_RNA) where: Base-Base interactions energy: -393.637 where: short stacking energy: -186.783 Base-Backbone interact. energy: 1.163 local terms energy: -201.225957 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1061.148374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.148374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.748374 (E_RNA) where: Base-Base interactions energy: -653.775 where: short stacking energy: -287.138 Base-Backbone interact. energy: -0.253 local terms energy: -293.721175 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -88.953 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1059.908925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.908925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.508925 (E_RNA) where: Base-Base interactions energy: -649.712 where: short stacking energy: -288.492 Base-Backbone interact. energy: -0.920 local terms energy: -295.877737 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -89.001 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -992.704172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.704172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.104172 (E_RNA) where: Base-Base interactions energy: -599.312 where: short stacking energy: -261.444 Base-Backbone interact. energy: -1.386 local terms energy: -280.405548 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -77.504 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -918.908956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.908956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.708956 (E_RNA) where: Base-Base interactions energy: -533.169 where: short stacking energy: -238.873 Base-Backbone interact. energy: -0.546 local terms energy: -269.994418 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -71.602 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -890.506463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.506463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.306463 (E_RNA) where: Base-Base interactions energy: -516.190 where: short stacking energy: -228.188 Base-Backbone interact. energy: 0.103 local terms energy: -259.219783 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -54.237 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -41.857 tors. eta vs tors. theta energy: -61.044 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -788.215488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.215488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.615488 (E_RNA) where: Base-Base interactions energy: -435.481 where: short stacking energy: -208.056 Base-Backbone interact. energy: -0.619 local terms energy: -240.515944 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -810.680467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.680467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.280467 (E_RNA) where: Base-Base interactions energy: -458.413 where: short stacking energy: -202.068 Base-Backbone interact. energy: -0.789 local terms energy: -238.078255 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -59.755 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -734.781163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.781163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.581163 (E_RNA) where: Base-Base interactions energy: -410.226 where: short stacking energy: -178.881 Base-Backbone interact. energy: -0.730 local terms energy: -208.624957 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -713.467526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.467526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.067526 (E_RNA) where: Base-Base interactions energy: -391.541 where: short stacking energy: -166.696 Base-Backbone interact. energy: 0.618 local terms energy: -218.144699 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -723.527879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.527879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.327879 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -199.675 Base-Backbone interact. energy: 3.602 local terms energy: -197.019107 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1064.859753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.859753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.659753 (E_RNA) where: Base-Base interactions energy: -640.410 where: short stacking energy: -288.273 Base-Backbone interact. energy: -0.226 local terms energy: -309.024018 where: bonds (distance) C4'-P energy: -57.013 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -65.767 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -82.323 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1062.761823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.761823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.361823 (E_RNA) where: Base-Base interactions energy: -652.680 where: short stacking energy: -280.838 Base-Backbone interact. energy: -1.264 local terms energy: -295.417586 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -49.626 tors. eta vs tors. theta energy: -88.723 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1014.016453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.016453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.816453 (E_RNA) where: Base-Base interactions energy: -614.546 where: short stacking energy: -266.071 Base-Backbone interact. energy: -4.713 local terms energy: -279.557584 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -44.194 tors. eta vs tors. theta energy: -75.653 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -917.731815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.731815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.331815 (E_RNA) where: Base-Base interactions energy: -529.450 where: short stacking energy: -229.318 Base-Backbone interact. energy: -0.683 local terms energy: -274.198610 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -64.564 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -890.522755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.522755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.122755 (E_RNA) where: Base-Base interactions energy: -518.242 where: short stacking energy: -227.689 Base-Backbone interact. energy: 0.377 local terms energy: -259.258280 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -53.647 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -65.477 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -866.380697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.380697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.980697 (E_RNA) where: Base-Base interactions energy: -496.728 where: short stacking energy: -230.382 Base-Backbone interact. energy: -0.119 local terms energy: -256.133557 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -764.926152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.926152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.726152 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -189.637 Base-Backbone interact. energy: -0.403 local terms energy: -225.869442 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -732.792696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.792696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.192696 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -173.766 Base-Backbone interact. energy: -0.665 local terms energy: -210.681045 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -729.098649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.098649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.698649 (E_RNA) where: Base-Base interactions energy: -408.512 where: short stacking energy: -196.983 Base-Backbone interact. energy: -1.396 local terms energy: -214.790784 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -697.326305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.326305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.526305 (E_RNA) where: Base-Base interactions energy: -390.532 where: short stacking energy: -179.376 Base-Backbone interact. energy: -0.375 local terms energy: -196.619306 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1064.460990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.460990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.260990 (E_RNA) where: Base-Base interactions energy: -659.298 where: short stacking energy: -292.031 Base-Backbone interact. energy: -0.270 local terms energy: -289.692949 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -48.619 tors. eta vs tors. theta energy: -82.378 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1040.896557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.896557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.496557 (E_RNA) where: Base-Base interactions energy: -636.304 where: short stacking energy: -279.187 Base-Backbone interact. energy: -1.589 local terms energy: -289.603698 where: bonds (distance) C4'-P energy: -64.881 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -77.347 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1001.663407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.663407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.463407 (E_RNA) where: Base-Base interactions energy: -594.211 where: short stacking energy: -261.099 Base-Backbone interact. energy: 0.715 local terms energy: -292.967085 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -78.589 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -902.195422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.195422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.795422 (E_RNA) where: Base-Base interactions energy: -544.830 where: short stacking energy: -241.195 Base-Backbone interact. energy: -2.002 local terms energy: -241.963717 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -41.361 tors. eta vs tors. theta energy: -63.726 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -867.236727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.236727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.036727 (E_RNA) where: Base-Base interactions energy: -506.119 where: short stacking energy: -234.803 Base-Backbone interact. energy: 0.182 local terms energy: -246.100026 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -855.001717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.001717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.601717 (E_RNA) where: Base-Base interactions energy: -486.302 where: short stacking energy: -219.257 Base-Backbone interact. energy: -0.908 local terms energy: -254.392101 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -782.705780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.705780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.305780 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -200.445 Base-Backbone interact. energy: -0.935 local terms energy: -242.498541 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -765.670282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.670282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.670282 (E_RNA) where: Base-Base interactions energy: -444.548 where: short stacking energy: -213.412 Base-Backbone interact. energy: -0.726 local terms energy: -212.396477 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -53.837 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -738.538917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.538917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.738917 (E_RNA) where: Base-Base interactions energy: -413.878 where: short stacking energy: -184.830 Base-Backbone interact. energy: 0.442 local terms energy: -215.302500 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -691.160385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.160385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.760385 (E_RNA) where: Base-Base interactions energy: -391.802 where: short stacking energy: -174.259 Base-Backbone interact. energy: -1.169 local terms energy: -193.788869 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1070.096483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.096483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.696483 (E_RNA) where: Base-Base interactions energy: -651.645 where: short stacking energy: -290.658 Base-Backbone interact. energy: -1.028 local terms energy: -304.024053 where: bonds (distance) C4'-P energy: -59.608 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -47.094 tors. eta vs tors. theta energy: -79.806 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1021.307550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.307550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.107550 (E_RNA) where: Base-Base interactions energy: -618.918 where: short stacking energy: -267.080 Base-Backbone interact. energy: -0.073 local terms energy: -287.116117 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -78.473 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1003.101438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.101438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.701438 (E_RNA) where: Base-Base interactions energy: -611.356 where: short stacking energy: -275.106 Base-Backbone interact. energy: 0.839 local terms energy: -279.185190 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -61.615 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -74.537 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -927.703488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.703488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.503488 (E_RNA) where: Base-Base interactions energy: -553.118 where: short stacking energy: -257.889 Base-Backbone interact. energy: 0.224 local terms energy: -259.609185 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -77.583 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -872.447790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.447790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.847790 (E_RNA) where: Base-Base interactions energy: -507.394 where: short stacking energy: -226.730 Base-Backbone interact. energy: 2.532 local terms energy: -255.985176 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -67.454 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -840.411859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.411859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.011859 (E_RNA) where: Base-Base interactions energy: -495.479 where: short stacking energy: -220.979 Base-Backbone interact. energy: -0.974 local terms energy: -230.558770 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -806.857606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.857606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.657606 (E_RNA) where: Base-Base interactions energy: -448.514 where: short stacking energy: -198.951 Base-Backbone interact. energy: 2.826 local terms energy: -245.968886 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -741.823729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.823729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.023729 (E_RNA) where: Base-Base interactions energy: -420.854 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.758 local terms energy: -210.412014 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -751.012712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.012712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.612712 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -187.891 Base-Backbone interact. energy: -1.778 local terms energy: -217.830813 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -666.974509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.974509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.174509 (E_RNA) where: Base-Base interactions energy: -378.191 where: short stacking energy: -156.112 Base-Backbone interact. energy: 0.901 local terms energy: -188.885120 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1067.116424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.116424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.316424 (E_RNA) where: Base-Base interactions energy: -658.311 where: short stacking energy: -293.449 Base-Backbone interact. energy: -0.058 local terms energy: -298.947779 where: bonds (distance) C4'-P energy: -62.384 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -83.920 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1008.836800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.836800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.436800 (E_RNA) where: Base-Base interactions energy: -615.600 where: short stacking energy: -256.963 Base-Backbone interact. energy: -1.007 local terms energy: -278.829473 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -78.015 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1003.334504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.334504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.734504 (E_RNA) where: Base-Base interactions energy: -616.420 where: short stacking energy: -251.162 Base-Backbone interact. energy: -0.286 local terms energy: -275.027930 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -80.858 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -937.303084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.303084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.903084 (E_RNA) where: Base-Base interactions energy: -543.680 where: short stacking energy: -244.455 Base-Backbone interact. energy: -2.645 local terms energy: -277.578282 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -67.505 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -72.318 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -873.202011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.202011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.202011 (E_RNA) where: Base-Base interactions energy: -510.104 where: short stacking energy: -237.767 Base-Backbone interact. energy: -0.604 local terms energy: -254.494393 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -60.943 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -899.516107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.516107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.316107 (E_RNA) where: Base-Base interactions energy: -532.146 where: short stacking energy: -234.587 Base-Backbone interact. energy: -0.469 local terms energy: -251.701015 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -69.698 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -766.278866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.278866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.878866 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -190.217 Base-Backbone interact. energy: -1.061 local terms energy: -216.136675 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -727.091515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.091515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.291515 (E_RNA) where: Base-Base interactions energy: -402.978 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.596 local terms energy: -213.717975 where: bonds (distance) C4'-P energy: -48.924 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -764.102384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.102384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.502384 (E_RNA) where: Base-Base interactions energy: -411.976 where: short stacking energy: -174.872 Base-Backbone interact. energy: -0.357 local terms energy: -240.170049 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -660.639896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.639896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.639896 (E_RNA) where: Base-Base interactions energy: -359.673 where: short stacking energy: -145.166 Base-Backbone interact. energy: 0.399 local terms energy: -202.366229 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1061.165877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.165877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.565877 (E_RNA) where: Base-Base interactions energy: -653.988 where: short stacking energy: -285.578 Base-Backbone interact. energy: -0.370 local terms energy: -295.208048 where: bonds (distance) C4'-P energy: -59.501 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -82.760 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1016.278916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.278916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.878916 (E_RNA) where: Base-Base interactions energy: -623.205 where: short stacking energy: -281.328 Base-Backbone interact. energy: -1.958 local terms energy: -277.715982 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -79.307 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -998.974310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.974310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.774310 (E_RNA) where: Base-Base interactions energy: -615.468 where: short stacking energy: -277.757 Base-Backbone interact. energy: -0.275 local terms energy: -268.031747 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -73.519 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -948.192073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.192073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.792073 (E_RNA) where: Base-Base interactions energy: -556.579 where: short stacking energy: -251.513 Base-Backbone interact. energy: -0.799 local terms energy: -277.414076 where: bonds (distance) C4'-P energy: -51.473 bonds (distance) P-C4' energy: -60.581 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -71.084 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -893.728494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.728494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.528494 (E_RNA) where: Base-Base interactions energy: -518.493 where: short stacking energy: -241.836 Base-Backbone interact. energy: 2.328 local terms energy: -262.363280 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -61.549 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -872.714313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.714313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.314313 (E_RNA) where: Base-Base interactions energy: -498.971 where: short stacking energy: -225.311 Base-Backbone interact. energy: 0.575 local terms energy: -260.917979 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -810.568814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.568814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.168814 (E_RNA) where: Base-Base interactions energy: -457.458 where: short stacking energy: -199.843 Base-Backbone interact. energy: -0.935 local terms energy: -238.775688 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -790.904756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.904756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.504756 (E_RNA) where: Base-Base interactions energy: -438.160 where: short stacking energy: -187.434 Base-Backbone interact. energy: -0.513 local terms energy: -238.832003 where: bonds (distance) C4'-P energy: -60.357 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -715.192627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.192627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.592627 (E_RNA) where: Base-Base interactions energy: -392.366 where: short stacking energy: -174.625 Base-Backbone interact. energy: -1.178 local terms energy: -210.048860 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -686.997239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.997239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.397239 (E_RNA) where: Base-Base interactions energy: -359.878 where: short stacking energy: -164.091 Base-Backbone interact. energy: 3.253 local terms energy: -218.772108 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1056.501834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.501834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.301834 (E_RNA) where: Base-Base interactions energy: -654.737 where: short stacking energy: -275.814 Base-Backbone interact. energy: -0.200 local terms energy: -286.365238 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -39.055 tors. eta vs tors. theta energy: -84.799 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1013.609832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.609832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.409832 (E_RNA) where: Base-Base interactions energy: -612.189 where: short stacking energy: -276.961 Base-Backbone interact. energy: -0.800 local terms energy: -285.420651 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -77.395 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -971.654339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.654339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.254339 (E_RNA) where: Base-Base interactions energy: -560.550 where: short stacking energy: -252.862 Base-Backbone interact. energy: -1.288 local terms energy: -296.416425 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -61.837 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -82.579 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1000.469114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.469114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.269114 (E_RNA) where: Base-Base interactions energy: -623.061 where: short stacking energy: -277.932 Base-Backbone interact. energy: 3.705 local terms energy: -265.913271 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -49.158 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -74.720 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -848.853142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.853142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.653142 (E_RNA) where: Base-Base interactions energy: -493.952 where: short stacking energy: -218.535 Base-Backbone interact. energy: -1.187 local terms energy: -238.513722 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -822.852888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.852888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.452888 (E_RNA) where: Base-Base interactions energy: -480.928 where: short stacking energy: -220.549 Base-Backbone interact. energy: -0.681 local terms energy: -227.843403 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -776.994997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.994997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.794997 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -194.902 Base-Backbone interact. energy: -0.682 local terms energy: -217.516849 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -734.916536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.916536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.516536 (E_RNA) where: Base-Base interactions energy: -404.016 where: short stacking energy: -178.319 Base-Backbone interact. energy: 0.337 local terms energy: -217.837221 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -720.664379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.664379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.064379 (E_RNA) where: Base-Base interactions energy: -400.403 where: short stacking energy: -178.040 Base-Backbone interact. energy: -1.090 local terms energy: -207.572228 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -682.751751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.751751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951751 (E_RNA) where: Base-Base interactions energy: -384.758 where: short stacking energy: -151.147 Base-Backbone interact. energy: -0.699 local terms energy: -187.494234 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1070.453410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.453410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.053410 (E_RNA) where: Base-Base interactions energy: -655.506 where: short stacking energy: -280.709 Base-Backbone interact. energy: -0.107 local terms energy: -301.440184 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -84.837 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1038.423682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.423682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.223682 (E_RNA) where: Base-Base interactions energy: -629.506 where: short stacking energy: -271.565 Base-Backbone interact. energy: -1.952 local terms energy: -291.765597 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -65.379 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -83.029 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -986.932642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.932642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.732642 (E_RNA) where: Base-Base interactions energy: -592.536 where: short stacking energy: -275.403 Base-Backbone interact. energy: -0.730 local terms energy: -278.466897 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -79.143 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -982.965440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.965440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.565440 (E_RNA) where: Base-Base interactions energy: -607.305 where: short stacking energy: -261.926 Base-Backbone interact. energy: -3.724 local terms energy: -258.536175 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -79.543 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -894.003143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.003143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.603143 (E_RNA) where: Base-Base interactions energy: -514.570 where: short stacking energy: -241.416 Base-Backbone interact. energy: -0.869 local terms energy: -265.163528 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -64.130 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -819.061791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.061791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.661791 (E_RNA) where: Base-Base interactions energy: -459.248 where: short stacking energy: -214.161 Base-Backbone interact. energy: 0.117 local terms energy: -246.530498 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -59.935 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -832.101006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.101006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.901006 (E_RNA) where: Base-Base interactions energy: -459.133 where: short stacking energy: -201.025 Base-Backbone interact. energy: -0.828 local terms energy: -256.940627 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -725.059494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.059494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.259494 (E_RNA) where: Base-Base interactions energy: -416.841 where: short stacking energy: -184.881 Base-Backbone interact. energy: 4.589 local terms energy: -203.006842 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -743.310415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.310415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.910415 (E_RNA) where: Base-Base interactions energy: -410.929 where: short stacking energy: -191.393 Base-Backbone interact. energy: -0.908 local terms energy: -218.074049 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -681.856313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.856313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.656313 (E_RNA) where: Base-Base interactions energy: -377.712 where: short stacking energy: -172.032 Base-Backbone interact. energy: 3.302 local terms energy: -201.246734 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1071.341799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.341799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.941799 (E_RNA) where: Base-Base interactions energy: -660.411 where: short stacking energy: -291.759 Base-Backbone interact. energy: -0.643 local terms energy: -296.887495 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -89.492 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1024.143730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.143730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.943730 (E_RNA) where: Base-Base interactions energy: -629.751 where: short stacking energy: -273.994 Base-Backbone interact. energy: -1.720 local terms energy: -277.472668 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -77.468 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -998.926008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.926008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.726008 (E_RNA) where: Base-Base interactions energy: -617.685 where: short stacking energy: -261.378 Base-Backbone interact. energy: -0.525 local terms energy: -265.515778 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -63.180 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -72.729 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -964.894818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.894818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.694818 (E_RNA) where: Base-Base interactions energy: -593.078 where: short stacking energy: -273.536 Base-Backbone interact. energy: -1.264 local terms energy: -255.352684 where: bonds (distance) C4'-P energy: -49.745 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -80.455 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -906.999997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.999997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.799997 (E_RNA) where: Base-Base interactions energy: -532.432 where: short stacking energy: -222.137 Base-Backbone interact. energy: -1.020 local terms energy: -258.348313 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -835.945173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.945173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.745173 (E_RNA) where: Base-Base interactions energy: -473.330 where: short stacking energy: -225.092 Base-Backbone interact. energy: -0.370 local terms energy: -247.045472 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -53.341 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -812.715249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.715249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.115249 (E_RNA) where: Base-Base interactions energy: -476.090 where: short stacking energy: -212.263 Base-Backbone interact. energy: -0.368 local terms energy: -224.656965 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -736.356735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.356735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.156735 (E_RNA) where: Base-Base interactions energy: -407.899 where: short stacking energy: -182.519 Base-Backbone interact. energy: -0.079 local terms energy: -213.179175 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -765.681322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.681322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.281322 (E_RNA) where: Base-Base interactions energy: -440.346 where: short stacking energy: -199.275 Base-Backbone interact. energy: -0.278 local terms energy: -211.657527 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -699.376141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.376141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176141 (E_RNA) where: Base-Base interactions energy: -371.016 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.667 local terms energy: -212.493437 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1059.950043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.950043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.750043 (E_RNA) where: Base-Base interactions energy: -645.967 where: short stacking energy: -290.522 Base-Backbone interact. energy: -1.011 local terms energy: -297.772770 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -65.565 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -88.301 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1050.208653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.208653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.008653 (E_RNA) where: Base-Base interactions energy: -646.600 where: short stacking energy: -279.996 Base-Backbone interact. energy: -1.484 local terms energy: -286.924720 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -83.384 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -992.804970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.804970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.604970 (E_RNA) where: Base-Base interactions energy: -601.984 where: short stacking energy: -244.655 Base-Backbone interact. energy: -1.075 local terms energy: -274.545890 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -67.496 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -952.644344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.644344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.444344 (E_RNA) where: Base-Base interactions energy: -575.821 where: short stacking energy: -252.108 Base-Backbone interact. energy: -0.647 local terms energy: -260.976703 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -74.414 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -918.984009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.984009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.784009 (E_RNA) where: Base-Base interactions energy: -548.308 where: short stacking energy: -234.366 Base-Backbone interact. energy: -1.529 local terms energy: -253.946708 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -48.985 flat angles C4'-P-C4' energy: -66.468 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -72.032 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -838.194763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.194763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.394763 (E_RNA) where: Base-Base interactions energy: -480.151 where: short stacking energy: -224.639 Base-Backbone interact. energy: -0.492 local terms energy: -247.751435 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -65.897 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -818.531795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.531795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.331795 (E_RNA) where: Base-Base interactions energy: -449.669 where: short stacking energy: -214.912 Base-Backbone interact. energy: -0.606 local terms energy: -253.056879 where: bonds (distance) C4'-P energy: -54.501 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -744.424268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.424268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.824268 (E_RNA) where: Base-Base interactions energy: -412.440 where: short stacking energy: -171.690 Base-Backbone interact. energy: -0.891 local terms energy: -219.492914 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -732.487008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.487008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.687008 (E_RNA) where: Base-Base interactions energy: -398.560 where: short stacking energy: -180.092 Base-Backbone interact. energy: -0.783 local terms energy: -223.343375 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -732.249165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.249165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.849165 (E_RNA) where: Base-Base interactions energy: -395.977 where: short stacking energy: -185.773 Base-Backbone interact. energy: -0.510 local terms energy: -222.362099 where: bonds (distance) C4'-P energy: -54.842 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1065.402595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.402595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.602595 (E_RNA) where: Base-Base interactions energy: -664.008 where: short stacking energy: -291.148 Base-Backbone interact. energy: -1.404 local terms energy: -290.190940 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -63.024 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -85.501 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1047.977158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.977158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.777158 (E_RNA) where: Base-Base interactions energy: -637.543 where: short stacking energy: -274.479 Base-Backbone interact. energy: -0.297 local terms energy: -294.937677 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -63.058 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -87.408 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -981.193314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.193314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.793314 (E_RNA) where: Base-Base interactions energy: -595.360 where: short stacking energy: -273.236 Base-Backbone interact. energy: -1.307 local terms energy: -271.126083 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -969.882272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.882272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.682272 (E_RNA) where: Base-Base interactions energy: -587.561 where: short stacking energy: -249.889 Base-Backbone interact. energy: 0.838 local terms energy: -267.959190 where: bonds (distance) C4'-P energy: -56.155 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -64.713 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -896.575932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.575932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.975932 (E_RNA) where: Base-Base interactions energy: -535.618 where: short stacking energy: -244.412 Base-Backbone interact. energy: -1.061 local terms energy: -248.296838 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -829.331108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.331108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.731108 (E_RNA) where: Base-Base interactions energy: -485.454 where: short stacking energy: -220.868 Base-Backbone interact. energy: -0.432 local terms energy: -231.845731 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -770.990858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.990858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.590858 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -199.982 Base-Backbone interact. energy: -0.918 local terms energy: -244.233151 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -730.128087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.128087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.528087 (E_RNA) where: Base-Base interactions energy: -407.033 where: short stacking energy: -173.518 Base-Backbone interact. energy: -0.628 local terms energy: -210.867157 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -742.865862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.865862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.665862 (E_RNA) where: Base-Base interactions energy: -426.775 where: short stacking energy: -180.016 Base-Backbone interact. energy: -0.656 local terms energy: -200.234156 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -682.018617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.018617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618617 (E_RNA) where: Base-Base interactions energy: -361.989 where: short stacking energy: -158.204 Base-Backbone interact. energy: 2.959 local terms energy: -209.588757 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1057.456761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.456761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.056761 (E_RNA) where: Base-Base interactions energy: -649.149 where: short stacking energy: -284.828 Base-Backbone interact. energy: -0.631 local terms energy: -294.276838 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -85.455 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1057.234165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.234165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.834165 (E_RNA) where: Base-Base interactions energy: -643.060 where: short stacking energy: -285.435 Base-Backbone interact. energy: -0.976 local terms energy: -299.798958 where: bonds (distance) C4'-P energy: -60.260 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -62.952 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -82.060 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -977.510109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.510109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.110110 (E_RNA) where: Base-Base interactions energy: -581.025 where: short stacking energy: -257.957 Base-Backbone interact. energy: -0.325 local terms energy: -282.760220 where: bonds (distance) C4'-P energy: -55.295 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -79.605 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -968.819540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.819540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.219540 (E_RNA) where: Base-Base interactions energy: -600.554 where: short stacking energy: -248.086 Base-Backbone interact. energy: 0.410 local terms energy: -257.075812 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -910.628131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.628131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.428131 (E_RNA) where: Base-Base interactions energy: -520.784 where: short stacking energy: -228.942 Base-Backbone interact. energy: -0.276 local terms energy: -274.368528 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -65.682 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -71.830 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -825.720817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.720817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.520817 (E_RNA) where: Base-Base interactions energy: -476.803 where: short stacking energy: -220.003 Base-Backbone interact. energy: -1.303 local terms energy: -232.414802 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -55.571 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -797.072493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.072493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.672493 (E_RNA) where: Base-Base interactions energy: -452.548 where: short stacking energy: -216.295 Base-Backbone interact. energy: -0.088 local terms energy: -231.035786 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -62.768 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -774.562065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.562065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.162065 (E_RNA) where: Base-Base interactions energy: -447.793 where: short stacking energy: -196.437 Base-Backbone interact. energy: 0.019 local terms energy: -213.388794 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -719.027763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.027763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.427763 (E_RNA) where: Base-Base interactions energy: -406.808 where: short stacking energy: -188.329 Base-Backbone interact. energy: 0.847 local terms energy: -201.467093 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -669.108254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.108254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.508254 (E_RNA) where: Base-Base interactions energy: -363.233 where: short stacking energy: -154.055 Base-Backbone interact. energy: 1.567 local terms energy: -195.841573 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1082.225900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.225900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.825900 (E_RNA) where: Base-Base interactions energy: -661.522 where: short stacking energy: -283.202 Base-Backbone interact. energy: -0.462 local terms energy: -306.841208 where: bonds (distance) C4'-P energy: -54.929 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -47.357 tors. eta vs tors. theta energy: -89.303 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1054.221642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.221642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.421642 (E_RNA) where: Base-Base interactions energy: -635.824 where: short stacking energy: -289.771 Base-Backbone interact. energy: -1.375 local terms energy: -307.222545 where: bonds (distance) C4'-P energy: -58.609 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -66.456 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -89.527 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1012.323036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.323036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.923036 (E_RNA) where: Base-Base interactions energy: -609.589 where: short stacking energy: -267.211 Base-Backbone interact. energy: -1.463 local terms energy: -287.871390 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -46.850 tors. eta vs tors. theta energy: -80.421 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -985.772124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.772124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.372124 (E_RNA) where: Base-Base interactions energy: -611.204 where: short stacking energy: -275.075 Base-Backbone interact. energy: -1.136 local terms energy: -260.031427 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -64.289 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -73.531 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -873.190986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.190986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.990986 (E_RNA) where: Base-Base interactions energy: -494.286 where: short stacking energy: -248.216 Base-Backbone interact. energy: -0.352 local terms energy: -263.353175 where: bonds (distance) C4'-P energy: -50.188 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -76.948 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -871.280211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.280211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.880211 (E_RNA) where: Base-Base interactions energy: -520.721 where: short stacking energy: -221.645 Base-Backbone interact. energy: -0.813 local terms energy: -236.345537 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -57.797 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -790.872513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.872513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.472513 (E_RNA) where: Base-Base interactions energy: -454.167 where: short stacking energy: -204.091 Base-Backbone interact. energy: -0.853 local terms energy: -222.452574 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -752.677874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.677874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.477874 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -191.723 Base-Backbone interact. energy: -0.802 local terms energy: -216.102972 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -683.562959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.562959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.362959 (E_RNA) where: Base-Base interactions energy: -375.018 where: short stacking energy: -171.355 Base-Backbone interact. energy: -2.243 local terms energy: -200.102388 where: bonds (distance) C4'-P energy: -42.228 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -701.134453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.134453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.534453 (E_RNA) where: Base-Base interactions energy: -390.514 where: short stacking energy: -170.375 Base-Backbone interact. energy: -1.547 local terms energy: -197.473545 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1056.631607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.631607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.431607 (E_RNA) where: Base-Base interactions energy: -661.549 where: short stacking energy: -279.725 Base-Backbone interact. energy: -2.010 local terms energy: -277.872523 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -81.922 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1049.190761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.190761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.990761 (E_RNA) where: Base-Base interactions energy: -631.831 where: short stacking energy: -275.124 Base-Backbone interact. energy: 0.806 local terms energy: -302.965709 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -46.020 tors. eta vs tors. theta energy: -85.089 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1013.910635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.910635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.310635 (E_RNA) where: Base-Base interactions energy: -613.828 where: short stacking energy: -266.149 Base-Backbone interact. energy: -0.802 local terms energy: -287.679900 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -78.971 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -961.546622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.546622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.746622 (E_RNA) where: Base-Base interactions energy: -574.188 where: short stacking energy: -241.273 Base-Backbone interact. energy: -3.668 local terms energy: -273.890377 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -69.780 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -863.881206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.881206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.681206 (E_RNA) where: Base-Base interactions energy: -506.384 where: short stacking energy: -250.031 Base-Backbone interact. energy: -0.557 local terms energy: -241.739716 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -885.023271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.023271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.623271 (E_RNA) where: Base-Base interactions energy: -520.989 where: short stacking energy: -208.909 Base-Backbone interact. energy: -0.986 local terms energy: -249.647770 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -778.624518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.624518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.224518 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -189.277 Base-Backbone interact. energy: -1.024 local terms energy: -225.672948 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -773.827404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.827404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.427404 (E_RNA) where: Base-Base interactions energy: -441.244 where: short stacking energy: -196.504 Base-Backbone interact. energy: -0.523 local terms energy: -218.660982 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -53.784 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -686.712563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.712563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312563 (E_RNA) where: Base-Base interactions energy: -383.928 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.884 local terms energy: -188.501441 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -688.506970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.506970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.106970 (E_RNA) where: Base-Base interactions energy: -370.549 where: short stacking energy: -171.164 Base-Backbone interact. energy: -1.824 local terms energy: -202.733908 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1071.579377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.579377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.179377 (E_RNA) where: Base-Base interactions energy: -656.160 where: short stacking energy: -297.070 Base-Backbone interact. energy: -1.386 local terms energy: -300.632752 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -59.949 flat angles C4'-P-C4' energy: -65.554 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -91.152 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1044.309589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.309589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.909589 (E_RNA) where: Base-Base interactions energy: -632.758 where: short stacking energy: -284.032 Base-Backbone interact. energy: -1.778 local terms energy: -296.374552 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -65.833 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -85.193 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1021.782217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.782217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.382217 (E_RNA) where: Base-Base interactions energy: -626.751 where: short stacking energy: -274.025 Base-Backbone interact. energy: -0.177 local terms energy: -281.454066 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -80.940 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -966.711773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.711773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.911773 (E_RNA) where: Base-Base interactions energy: -585.212 where: short stacking energy: -247.754 Base-Backbone interact. energy: -1.617 local terms energy: -270.082231 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -75.940 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -903.956317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.956317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.756317 (E_RNA) where: Base-Base interactions energy: -540.328 where: short stacking energy: -245.167 Base-Backbone interact. energy: 2.111 local terms energy: -250.539002 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -62.430 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -820.035393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.035393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.635393 (E_RNA) where: Base-Base interactions energy: -471.902 where: short stacking energy: -218.893 Base-Backbone interact. energy: -1.031 local terms energy: -233.702247 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -754.610933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.610933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.610933 (E_RNA) where: Base-Base interactions energy: -413.241 where: short stacking energy: -172.888 Base-Backbone interact. energy: 0.025 local terms energy: -233.394488 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -745.217674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.217674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.417674 (E_RNA) where: Base-Base interactions energy: -420.905 where: short stacking energy: -179.317 Base-Backbone interact. energy: -2.276 local terms energy: -212.236501 where: bonds (distance) C4'-P energy: -48.834 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -708.886567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.886567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.486567 (E_RNA) where: Base-Base interactions energy: -383.521 where: short stacking energy: -168.033 Base-Backbone interact. energy: -2.945 local terms energy: -209.020292 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -664.140444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.140444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.740444 (E_RNA) where: Base-Base interactions energy: -335.511 where: short stacking energy: -149.885 Base-Backbone interact. energy: -1.083 local terms energy: -214.146682 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1083.689163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.689163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.289163 (E_RNA) where: Base-Base interactions energy: -658.692 where: short stacking energy: -295.594 Base-Backbone interact. energy: -0.386 local terms energy: -311.211323 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -60.523 flat angles C4'-P-C4' energy: -67.125 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -89.765 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1065.811930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.811930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.211930 (E_RNA) where: Base-Base interactions energy: -654.446 where: short stacking energy: -302.775 Base-Backbone interact. energy: -0.944 local terms energy: -298.822195 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -89.454 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1016.962839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.962839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.562839 (E_RNA) where: Base-Base interactions energy: -616.070 where: short stacking energy: -279.786 Base-Backbone interact. energy: -0.451 local terms energy: -287.041658 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -61.924 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -81.034 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -976.438054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.438054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.438054 (E_RNA) where: Base-Base interactions energy: -593.989 where: short stacking energy: -264.755 Base-Backbone interact. energy: -1.249 local terms energy: -273.200510 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -56.852 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -78.968 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -920.222662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.222662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.822662 (E_RNA) where: Base-Base interactions energy: -545.744 where: short stacking energy: -265.835 Base-Backbone interact. energy: -0.485 local terms energy: -260.593988 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -61.017 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -75.680 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -830.471446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.471446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.271446 (E_RNA) where: Base-Base interactions energy: -466.831 where: short stacking energy: -211.663 Base-Backbone interact. energy: 3.789 local terms energy: -252.229091 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -789.339759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.339759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.939759 (E_RNA) where: Base-Base interactions energy: -438.318 where: short stacking energy: -190.420 Base-Backbone interact. energy: -1.134 local terms energy: -236.487101 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -55.414 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -750.898654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.898654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.498654 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -179.956 Base-Backbone interact. energy: -1.380 local terms energy: -213.308949 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -741.984393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.984393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.584393 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -194.622 Base-Backbone interact. energy: -0.997 local terms energy: -206.711768 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -677.748428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.748428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.148428 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.365 local terms energy: -181.715978 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1084.546924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.546924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.346924 (E_RNA) where: Base-Base interactions energy: -658.787 where: short stacking energy: -293.284 Base-Backbone interact. energy: -0.110 local terms energy: -310.450507 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -62.873 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -92.828 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1057.026135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.026135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.626135 (E_RNA) where: Base-Base interactions energy: -639.132 where: short stacking energy: -290.831 Base-Backbone interact. energy: 0.130 local terms energy: -304.623656 where: bonds (distance) C4'-P energy: -52.237 bonds (distance) P-C4' energy: -58.624 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -82.827 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1015.920373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.920373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.720373 (E_RNA) where: Base-Base interactions energy: -617.996 where: short stacking energy: -270.987 Base-Backbone interact. energy: -1.061 local terms energy: -281.663069 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -77.836 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -974.413114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.413114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.213114 (E_RNA) where: Base-Base interactions energy: -577.205 where: short stacking energy: -246.710 Base-Backbone interact. energy: -0.877 local terms energy: -281.131191 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -78.460 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -953.826317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.826317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.626317 (E_RNA) where: Base-Base interactions energy: -561.912 where: short stacking energy: -253.359 Base-Backbone interact. energy: -1.188 local terms energy: -275.526423 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -73.911 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -806.867537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.867537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.867537 (E_RNA) where: Base-Base interactions energy: -459.960 where: short stacking energy: -208.937 Base-Backbone interact. energy: -1.488 local terms energy: -237.419448 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -784.301099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.301099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.101099 (E_RNA) where: Base-Base interactions energy: -437.754 where: short stacking energy: -201.557 Base-Backbone interact. energy: -0.841 local terms energy: -230.506012 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -793.525710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.525710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.725710 (E_RNA) where: Base-Base interactions energy: -443.437 where: short stacking energy: -198.116 Base-Backbone interact. energy: 1.129 local terms energy: -241.417576 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -57.381 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -681.078661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.078661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.478661 (E_RNA) where: Base-Base interactions energy: -358.700 where: short stacking energy: -157.426 Base-Backbone interact. energy: 0.333 local terms energy: -211.111616 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -56.859 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -748.253331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.253331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.453331 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -166.383 Base-Backbone interact. energy: -1.259 local terms energy: -213.790451 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1090.658869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.658869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.058869 (E_RNA) where: Base-Base interactions energy: -661.550 where: short stacking energy: -292.251 Base-Backbone interact. energy: -1.222 local terms energy: -316.287772 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -64.424 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -88.705 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1035.213605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.213605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.813605 (E_RNA) where: Base-Base interactions energy: -635.857 where: short stacking energy: -285.544 Base-Backbone interact. energy: -0.467 local terms energy: -285.489983 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -62.809 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -84.383 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1004.136837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.136837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.736837 (E_RNA) where: Base-Base interactions energy: -612.705 where: short stacking energy: -253.747 Base-Backbone interact. energy: -1.958 local terms energy: -276.074267 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -71.925 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -983.134826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.134826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.934826 (E_RNA) where: Base-Base interactions energy: -603.181 where: short stacking energy: -258.473 Base-Backbone interact. energy: 0.012 local terms energy: -264.766020 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -901.155477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.155477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.755477 (E_RNA) where: Base-Base interactions energy: -537.627 where: short stacking energy: -229.936 Base-Backbone interact. energy: -2.256 local terms energy: -247.872427 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -61.032 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -807.790652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.790652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.590652 (E_RNA) where: Base-Base interactions energy: -468.949 where: short stacking energy: -209.019 Base-Backbone interact. energy: 2.582 local terms energy: -226.224228 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -769.017293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.017293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.617293 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -168.874 Base-Backbone interact. energy: -1.026 local terms energy: -228.264052 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -782.808321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.808321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.208321 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -192.834 Base-Backbone interact. energy: 1.272 local terms energy: -240.581034 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -697.732267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.732267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.732267 (E_RNA) where: Base-Base interactions energy: -393.537 where: short stacking energy: -166.622 Base-Backbone interact. energy: 0.576 local terms energy: -196.772151 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -724.047340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.047340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.647340 (E_RNA) where: Base-Base interactions energy: -416.905 where: short stacking energy: -188.229 Base-Backbone interact. energy: 2.210 local terms energy: -195.952301 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1062.902650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.902650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.502650 (E_RNA) where: Base-Base interactions energy: -640.558 where: short stacking energy: -278.200 Base-Backbone interact. energy: -0.219 local terms energy: -308.725267 where: bonds (distance) C4'-P energy: -54.124 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -65.969 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -87.061 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1077.404785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.404785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.004785 (E_RNA) where: Base-Base interactions energy: -651.536 where: short stacking energy: -297.512 Base-Backbone interact. energy: -0.774 local terms energy: -311.694161 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -90.238 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1048.042157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.042157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.642157 (E_RNA) where: Base-Base interactions energy: -632.086 where: short stacking energy: -267.199 Base-Backbone interact. energy: -1.415 local terms energy: -301.141314 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -88.846 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -965.473814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.473814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.873814 (E_RNA) where: Base-Base interactions energy: -592.550 where: short stacking energy: -273.372 Base-Backbone interact. energy: -0.793 local terms energy: -260.530836 where: bonds (distance) C4'-P energy: -53.834 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -73.878 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -880.558891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.558891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.958891 (E_RNA) where: Base-Base interactions energy: -509.432 where: short stacking energy: -238.888 Base-Backbone interact. energy: -1.870 local terms energy: -257.657604 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -66.689 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -819.886571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.886571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.686571 (E_RNA) where: Base-Base interactions energy: -458.735 where: short stacking energy: -201.401 Base-Backbone interact. energy: -0.975 local terms energy: -244.976537 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -801.205559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.205559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.005559 (E_RNA) where: Base-Base interactions energy: -446.670 where: short stacking energy: -205.062 Base-Backbone interact. energy: 1.078 local terms energy: -240.412824 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -57.073 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -782.746891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.746891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.346891 (E_RNA) where: Base-Base interactions energy: -451.754 where: short stacking energy: -185.816 Base-Backbone interact. energy: 0.198 local terms energy: -217.790877 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -747.642271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.642271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.642271 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -186.118 Base-Backbone interact. energy: -0.436 local terms energy: -218.116749 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -668.418727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.418727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.018727 (E_RNA) where: Base-Base interactions energy: -368.809 where: short stacking energy: -161.105 Base-Backbone interact. energy: -1.053 local terms energy: -185.156180 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1073.838043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.838043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.438043 (E_RNA) where: Base-Base interactions energy: -631.856 where: short stacking energy: -271.975 Base-Backbone interact. energy: -1.207 local terms energy: -327.375332 where: bonds (distance) C4'-P energy: -62.696 bonds (distance) P-C4' energy: -65.571 flat angles C4'-P-C4' energy: -68.249 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -87.849 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1058.450211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.450211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.250211 (E_RNA) where: Base-Base interactions energy: -634.223 where: short stacking energy: -277.439 Base-Backbone interact. energy: -4.087 local terms energy: -304.939600 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -64.384 flat angles P-C4'-P energy: -43.488 tors. eta vs tors. theta energy: -88.193 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1035.534756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.534756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.134756 (E_RNA) where: Base-Base interactions energy: -629.951 where: short stacking energy: -273.449 Base-Backbone interact. energy: -2.204 local terms energy: -289.980102 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -67.338 flat angles P-C4'-P energy: -37.899 tors. eta vs tors. theta energy: -70.791 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -985.150887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.150887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.750887 (E_RNA) where: Base-Base interactions energy: -592.002 where: short stacking energy: -252.797 Base-Backbone interact. energy: -0.559 local terms energy: -279.190211 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -56.708 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -70.290 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -861.516876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.516876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.116876 (E_RNA) where: Base-Base interactions energy: -502.186 where: short stacking energy: -230.687 Base-Backbone interact. energy: -1.111 local terms energy: -244.819134 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -69.660 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -826.127022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.127022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.727022 (E_RNA) where: Base-Base interactions energy: -458.988 where: short stacking energy: -203.765 Base-Backbone interact. energy: -1.439 local terms energy: -252.300013 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -63.929 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -803.645870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.645870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.245870 (E_RNA) where: Base-Base interactions energy: -449.088 where: short stacking energy: -195.558 Base-Backbone interact. energy: -0.635 local terms energy: -240.522227 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -57.877 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -755.618935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.618935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.018935 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -197.872 Base-Backbone interact. energy: 2.573 local terms energy: -211.765531 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -691.380555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.380555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.580555 (E_RNA) where: Base-Base interactions energy: -363.137 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.097 local terms energy: -218.346514 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -681.088992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.088992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.288992 (E_RNA) where: Base-Base interactions energy: -374.445 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.510 local terms energy: -196.333469 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1063.292254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.292254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.892254 (E_RNA) where: Base-Base interactions energy: -649.182 where: short stacking energy: -280.324 Base-Backbone interact. energy: -1.080 local terms energy: -299.630259 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -59.116 flat angles P-C4'-P energy: -41.771 tors. eta vs tors. theta energy: -87.872 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1040.949012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.949012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.749012 (E_RNA) where: Base-Base interactions energy: -641.661 where: short stacking energy: -268.797 Base-Backbone interact. energy: -1.652 local terms energy: -282.436876 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -60.626 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -86.201 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -993.830214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.830214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.630214 (E_RNA) where: Base-Base interactions energy: -605.396 where: short stacking energy: -258.785 Base-Backbone interact. energy: 0.861 local terms energy: -274.095526 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -75.812 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1015.068435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.068435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.668435 (E_RNA) where: Base-Base interactions energy: -639.971 where: short stacking energy: -263.689 Base-Backbone interact. energy: 1.255 local terms energy: -262.952329 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -47.311 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -70.616 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -857.648086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.648086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.248086 (E_RNA) where: Base-Base interactions energy: -483.349 where: short stacking energy: -218.424 Base-Backbone interact. energy: -0.494 local terms energy: -260.405150 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -837.092714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.092714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.692714 (E_RNA) where: Base-Base interactions energy: -476.408 where: short stacking energy: -205.628 Base-Backbone interact. energy: -0.973 local terms energy: -246.311592 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -57.397 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -820.985133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.985133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.785133 (E_RNA) where: Base-Base interactions energy: -456.617 where: short stacking energy: -202.257 Base-Backbone interact. energy: -0.224 local terms energy: -248.943971 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -56.564 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -732.870583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.870583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.470583 (E_RNA) where: Base-Base interactions energy: -413.681 where: short stacking energy: -176.504 Base-Backbone interact. energy: -1.182 local terms energy: -204.607757 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -709.616565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.616565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.616565 (E_RNA) where: Base-Base interactions energy: -389.263 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.305 local terms energy: -212.048824 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -660.863648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.863648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.063648 (E_RNA) where: Base-Base interactions energy: -338.096 where: short stacking energy: -135.514 Base-Backbone interact. energy: 0.278 local terms energy: -213.245686 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1076.076379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.076379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.676379 (E_RNA) where: Base-Base interactions energy: -657.142 where: short stacking energy: -289.490 Base-Backbone interact. energy: -0.496 local terms energy: -305.038673 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -50.664 tors. eta vs tors. theta energy: -84.467 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1051.851622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.851622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.651622 (E_RNA) where: Base-Base interactions energy: -647.460 where: short stacking energy: -277.432 Base-Backbone interact. energy: -0.126 local terms energy: -289.065583 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -52.558 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -85.756 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1010.341957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.341957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.941957 (E_RNA) where: Base-Base interactions energy: -600.247 where: short stacking energy: -258.468 Base-Backbone interact. energy: -1.128 local terms energy: -295.566774 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -78.101 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -999.995178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.995178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.395178 (E_RNA) where: Base-Base interactions energy: -604.041 where: short stacking energy: -248.011 Base-Backbone interact. energy: -0.750 local terms energy: -283.604433 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -76.849 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -869.477913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.477913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.877913 (E_RNA) where: Base-Base interactions energy: -498.596 where: short stacking energy: -229.657 Base-Backbone interact. energy: -0.507 local terms energy: -258.775043 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -65.917 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -825.190571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.190571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.990571 (E_RNA) where: Base-Base interactions energy: -448.957 where: short stacking energy: -214.269 Base-Backbone interact. energy: -1.693 local terms energy: -259.340621 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -57.283 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -820.037842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.037842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.637842 (E_RNA) where: Base-Base interactions energy: -479.921 where: short stacking energy: -222.464 Base-Backbone interact. energy: -1.668 local terms energy: -225.048347 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -59.998 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -766.052338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.052338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.652338 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -189.088 Base-Backbone interact. energy: -2.002 local terms energy: -205.585488 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -718.647787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.647787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.247787 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -174.938 Base-Backbone interact. energy: -0.678 local terms energy: -204.140202 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -700.124815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.124815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.724815 (E_RNA) where: Base-Base interactions energy: -380.581 where: short stacking energy: -173.378 Base-Backbone interact. energy: 0.322 local terms energy: -206.465507 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1080.832320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.832320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.632320 (E_RNA) where: Base-Base interactions energy: -660.482 where: short stacking energy: -297.299 Base-Backbone interact. energy: -1.299 local terms energy: -303.850571 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -61.822 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -90.154 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1054.107617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.107617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.707617 (E_RNA) where: Base-Base interactions energy: -641.459 where: short stacking energy: -294.997 Base-Backbone interact. energy: -3.140 local terms energy: -296.109014 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -52.096 flat angles C4'-P-C4' energy: -58.161 flat angles P-C4'-P energy: -49.081 tors. eta vs tors. theta energy: -84.982 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1003.893441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.893441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.693441 (E_RNA) where: Base-Base interactions energy: -601.937 where: short stacking energy: -268.792 Base-Backbone interact. energy: -1.435 local terms energy: -285.321728 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -82.152 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1004.934413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.934413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.734413 (E_RNA) where: Base-Base interactions energy: -612.474 where: short stacking energy: -263.877 Base-Backbone interact. energy: 1.213 local terms energy: -278.473122 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -881.406705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.406705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.206705 (E_RNA) where: Base-Base interactions energy: -512.921 where: short stacking energy: -238.293 Base-Backbone interact. energy: 0.091 local terms energy: -253.376168 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -807.847489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.847489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.647489 (E_RNA) where: Base-Base interactions energy: -455.209 where: short stacking energy: -200.651 Base-Backbone interact. energy: 0.704 local terms energy: -238.142653 where: bonds (distance) C4'-P energy: -60.840 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -802.571234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.571234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.371234 (E_RNA) where: Base-Base interactions energy: -471.540 where: short stacking energy: -211.184 Base-Backbone interact. energy: -1.396 local terms energy: -214.435327 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -764.454815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.454815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.254815 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -178.995 Base-Backbone interact. energy: 6.378 local terms energy: -224.279016 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -737.738414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.738414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.138414 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -192.249 Base-Backbone interact. energy: 0.406 local terms energy: -216.868799 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -693.695926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.695926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.895926 (E_RNA) where: Base-Base interactions energy: -386.112 where: short stacking energy: -176.105 Base-Backbone interact. energy: -0.277 local terms energy: -197.507125 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1049.682110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.682110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.482110 (E_RNA) where: Base-Base interactions energy: -646.478 where: short stacking energy: -284.715 Base-Backbone interact. energy: -0.372 local terms energy: -287.632333 where: bonds (distance) C4'-P energy: -55.920 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -60.217 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -85.384 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1045.510416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.510416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.310416 (E_RNA) where: Base-Base interactions energy: -631.579 where: short stacking energy: -288.198 Base-Backbone interact. energy: -1.297 local terms energy: -297.434331 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -87.981 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1019.839315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.839315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.639315 (E_RNA) where: Base-Base interactions energy: -619.696 where: short stacking energy: -277.883 Base-Backbone interact. energy: -3.591 local terms energy: -281.352001 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -83.511 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1013.373802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.373802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.173802 (E_RNA) where: Base-Base interactions energy: -613.306 where: short stacking energy: -267.319 Base-Backbone interact. energy: -1.882 local terms energy: -282.985734 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -81.477 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -866.425911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.425911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.225911 (E_RNA) where: Base-Base interactions energy: -492.216 where: short stacking energy: -223.182 Base-Backbone interact. energy: -0.240 local terms energy: -258.769906 where: bonds (distance) C4'-P energy: -52.865 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -62.654 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -828.726663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.726663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.926663 (E_RNA) where: Base-Base interactions energy: -484.471 where: short stacking energy: -223.026 Base-Backbone interact. energy: 1.292 local terms energy: -235.747713 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -68.887 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -792.897143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.897143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.697143 (E_RNA) where: Base-Base interactions energy: -443.024 where: short stacking energy: -189.682 Base-Backbone interact. energy: 0.363 local terms energy: -235.035947 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -773.654113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.654113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.054113 (E_RNA) where: Base-Base interactions energy: -427.177 where: short stacking energy: -195.628 Base-Backbone interact. energy: -0.553 local terms energy: -234.323224 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -55.281 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -699.085318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.085318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.885318 (E_RNA) where: Base-Base interactions energy: -381.563 where: short stacking energy: -180.486 Base-Backbone interact. energy: -0.138 local terms energy: -202.183666 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -693.836127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.836127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.236127 (E_RNA) where: Base-Base interactions energy: -385.442 where: short stacking energy: -166.782 Base-Backbone interact. energy: -2.272 local terms energy: -194.522273 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1062.298731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.298731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.898731 (E_RNA) where: Base-Base interactions energy: -641.046 where: short stacking energy: -287.277 Base-Backbone interact. energy: 3.463 local terms energy: -311.315466 where: bonds (distance) C4'-P energy: -60.087 bonds (distance) P-C4' energy: -60.136 flat angles C4'-P-C4' energy: -69.364 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -84.218 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1054.133718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.133718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.933718 (E_RNA) where: Base-Base interactions energy: -652.340 where: short stacking energy: -273.850 Base-Backbone interact. energy: -0.652 local terms energy: -285.941279 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -62.097 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -77.486 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1013.675476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.675476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.075476 (E_RNA) where: Base-Base interactions energy: -610.732 where: short stacking energy: -248.982 Base-Backbone interact. energy: -2.560 local terms energy: -288.782946 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -47.199 tors. eta vs tors. theta energy: -69.806 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -983.535590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.535590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.135590 (E_RNA) where: Base-Base interactions energy: -605.063 where: short stacking energy: -270.310 Base-Backbone interact. energy: -2.026 local terms energy: -263.046430 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -57.511 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -73.561 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -840.475841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.475841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.275841 (E_RNA) where: Base-Base interactions energy: -478.667 where: short stacking energy: -222.293 Base-Backbone interact. energy: 4.710 local terms energy: -251.318353 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -842.159830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.159830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.759830 (E_RNA) where: Base-Base interactions energy: -488.533 where: short stacking energy: -228.639 Base-Backbone interact. energy: -0.802 local terms energy: -239.424845 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -62.345 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -830.189945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.189945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.589945 (E_RNA) where: Base-Base interactions energy: -467.871 where: short stacking energy: -205.900 Base-Backbone interact. energy: -2.304 local terms energy: -248.415019 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -43.406 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -762.194462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.194462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.994462 (E_RNA) where: Base-Base interactions energy: -425.550 where: short stacking energy: -176.962 Base-Backbone interact. energy: -0.373 local terms energy: -221.071991 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -708.212746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.212746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.612746 (E_RNA) where: Base-Base interactions energy: -400.470 where: short stacking energy: -193.464 Base-Backbone interact. energy: -1.227 local terms energy: -194.915796 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -697.713936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.713936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.313936 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.513 local terms energy: -198.613185 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1067.738484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.738484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.138484 (E_RNA) where: Base-Base interactions energy: -646.741 where: short stacking energy: -294.187 Base-Backbone interact. energy: 1.443 local terms energy: -310.840422 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -65.354 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -90.893 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1039.552800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.552800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.352800 (E_RNA) where: Base-Base interactions energy: -647.961 where: short stacking energy: -258.457 Base-Backbone interact. energy: -0.287 local terms energy: -276.104476 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -62.426 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -82.952 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1045.065770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.065770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.865770 (E_RNA) where: Base-Base interactions energy: -648.431 where: short stacking energy: -269.425 Base-Backbone interact. energy: -1.449 local terms energy: -279.986151 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -42.868 tors. eta vs tors. theta energy: -83.391 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1000.551756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.551756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.351756 (E_RNA) where: Base-Base interactions energy: -599.214 where: short stacking energy: -267.614 Base-Backbone interact. energy: -2.351 local terms energy: -283.787228 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -86.135 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -867.226897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.226897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.026897 (E_RNA) where: Base-Base interactions energy: -491.600 where: short stacking energy: -234.409 Base-Backbone interact. energy: -0.999 local terms energy: -259.427427 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -67.999 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -833.565855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.565855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.765855 (E_RNA) where: Base-Base interactions energy: -485.930 where: short stacking energy: -219.370 Base-Backbone interact. energy: -1.588 local terms energy: -236.248084 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -811.385891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.385891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.385891 (E_RNA) where: Base-Base interactions energy: -458.574 where: short stacking energy: -208.894 Base-Backbone interact. energy: -0.056 local terms energy: -244.756050 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -766.519676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.519676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.119676 (E_RNA) where: Base-Base interactions energy: -452.718 where: short stacking energy: -199.572 Base-Backbone interact. energy: 1.127 local terms energy: -210.528492 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -704.890364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.890364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490364 (E_RNA) where: Base-Base interactions energy: -394.705 where: short stacking energy: -159.496 Base-Backbone interact. energy: 0.359 local terms energy: -197.143827 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -718.772800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.772800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.172800 (E_RNA) where: Base-Base interactions energy: -398.102 where: short stacking energy: -167.209 Base-Backbone interact. energy: -1.495 local terms energy: -207.575801 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1063.145570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.145570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.945570 (E_RNA) where: Base-Base interactions energy: -645.177 where: short stacking energy: -290.329 Base-Backbone interact. energy: -2.606 local terms energy: -300.162391 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -52.967 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -47.081 tors. eta vs tors. theta energy: -88.000 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1053.126186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.126186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.526186 (E_RNA) where: Base-Base interactions energy: -637.429 where: short stacking energy: -278.484 Base-Backbone interact. energy: -0.604 local terms energy: -303.493069 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -63.777 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -87.477 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1043.056802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.056802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.656802 (E_RNA) where: Base-Base interactions energy: -651.437 where: short stacking energy: -271.558 Base-Backbone interact. energy: -1.689 local terms energy: -276.530604 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -58.509 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -79.005 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -989.421588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.421588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.221588 (E_RNA) where: Base-Base interactions energy: -595.393 where: short stacking energy: -255.149 Base-Backbone interact. energy: -1.100 local terms energy: -277.728339 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -76.457 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -901.657547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.657547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.257547 (E_RNA) where: Base-Base interactions energy: -506.574 where: short stacking energy: -235.868 Base-Backbone interact. energy: -0.489 local terms energy: -281.193702 where: bonds (distance) C4'-P energy: -58.641 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -75.204 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -872.278053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.278053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.678053 (E_RNA) where: Base-Base interactions energy: -503.099 where: short stacking energy: -219.249 Base-Backbone interact. energy: 2.270 local terms energy: -259.848760 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -64.658 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -777.414941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.414941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.014941 (E_RNA) where: Base-Base interactions energy: -418.633 where: short stacking energy: -186.955 Base-Backbone interact. energy: 2.386 local terms energy: -247.768040 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -55.219 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -765.701172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.701172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.301172 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -180.894 Base-Backbone interact. energy: -0.249 local terms energy: -237.833702 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -36.073 tors. eta vs tors. theta energy: -51.807 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -756.569170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.569170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.969170 (E_RNA) where: Base-Base interactions energy: -431.462 where: short stacking energy: -187.621 Base-Backbone interact. energy: -0.443 local terms energy: -213.064470 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -682.175994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.175994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.575994 (E_RNA) where: Base-Base interactions energy: -377.044 where: short stacking energy: -153.913 Base-Backbone interact. energy: 2.219 local terms energy: -204.751484 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1063.894642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.894642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.694642 (E_RNA) where: Base-Base interactions energy: -642.272 where: short stacking energy: -292.888 Base-Backbone interact. energy: 1.157 local terms energy: -307.579390 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -91.110 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1070.438387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.438387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.838387 (E_RNA) where: Base-Base interactions energy: -670.166 where: short stacking energy: -273.366 Base-Backbone interact. energy: -1.709 local terms energy: -286.963363 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -80.146 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1034.033799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.033799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.833799 (E_RNA) where: Base-Base interactions energy: -635.582 where: short stacking energy: -268.600 Base-Backbone interact. energy: -0.706 local terms energy: -282.545882 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -84.818 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -971.924092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.924092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.324092 (E_RNA) where: Base-Base interactions energy: -570.343 where: short stacking energy: -256.761 Base-Backbone interact. energy: 1.559 local terms energy: -291.540056 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -45.772 tors. eta vs tors. theta energy: -82.633 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -870.384333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.384333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.584333 (E_RNA) where: Base-Base interactions energy: -506.879 where: short stacking energy: -247.944 Base-Backbone interact. energy: 0.418 local terms energy: -254.123493 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -886.759218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.759218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.559218 (E_RNA) where: Base-Base interactions energy: -532.567 where: short stacking energy: -227.023 Base-Backbone interact. energy: 1.866 local terms energy: -240.858428 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -797.288547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.288547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.088547 (E_RNA) where: Base-Base interactions energy: -448.610 where: short stacking energy: -203.811 Base-Backbone interact. energy: 0.104 local terms energy: -233.583317 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -795.915529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.915529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.315529 (E_RNA) where: Base-Base interactions energy: -472.585 where: short stacking energy: -209.808 Base-Backbone interact. energy: -1.333 local terms energy: -210.397490 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -53.710 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -718.019064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.019064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.619064 (E_RNA) where: Base-Base interactions energy: -370.537 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.129 local terms energy: -233.953506 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -688.597556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.597556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.197556 (E_RNA) where: Base-Base interactions energy: -393.975 where: short stacking energy: -165.513 Base-Backbone interact. energy: -1.186 local terms energy: -180.036666 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1064.494281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.494281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.894281 (E_RNA) where: Base-Base interactions energy: -643.573 where: short stacking energy: -278.934 Base-Backbone interact. energy: -2.236 local terms energy: -307.085697 where: bonds (distance) C4'-P energy: -57.581 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -45.874 tors. eta vs tors. theta energy: -84.238 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1054.819367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.819367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.219367 (E_RNA) where: Base-Base interactions energy: -649.874 where: short stacking energy: -264.193 Base-Backbone interact. energy: -3.353 local terms energy: -289.992311 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -80.941 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1036.594142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.594142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.394142 (E_RNA) where: Base-Base interactions energy: -639.331 where: short stacking energy: -280.128 Base-Backbone interact. energy: -2.100 local terms energy: -279.962941 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -65.888 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -84.206 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -973.059967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.059967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.259967 (E_RNA) where: Base-Base interactions energy: -593.486 where: short stacking energy: -269.588 Base-Backbone interact. energy: 0.133 local terms energy: -269.907248 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -73.278 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -889.123244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.123244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.923244 (E_RNA) where: Base-Base interactions energy: -516.281 where: short stacking energy: -234.877 Base-Backbone interact. energy: -0.205 local terms energy: -257.437892 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -69.574 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -854.375848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.375848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.175848 (E_RNA) where: Base-Base interactions energy: -503.291 where: short stacking energy: -231.346 Base-Backbone interact. energy: -1.159 local terms energy: -234.726006 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -797.531784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.531784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.331784 (E_RNA) where: Base-Base interactions energy: -455.686 where: short stacking energy: -192.484 Base-Backbone interact. energy: -2.274 local terms energy: -224.371661 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -789.860997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.860997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.860997 (E_RNA) where: Base-Base interactions energy: -434.427 where: short stacking energy: -194.065 Base-Backbone interact. energy: -0.475 local terms energy: -246.959644 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -56.004 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -704.204333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.204333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204333 (E_RNA) where: Base-Base interactions energy: -371.303 where: short stacking energy: -162.980 Base-Backbone interact. energy: 0.221 local terms energy: -225.122486 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -669.390806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.390806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.790806 (E_RNA) where: Base-Base interactions energy: -358.027 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.806 local terms energy: -198.956929 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1067.478121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.478121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.278121 (E_RNA) where: Base-Base interactions energy: -654.611 where: short stacking energy: -290.713 Base-Backbone interact. energy: -1.250 local terms energy: -296.417815 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -89.505 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1063.604011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.604011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.404011 (E_RNA) where: Base-Base interactions energy: -652.219 where: short stacking energy: -277.929 Base-Backbone interact. energy: -1.073 local terms energy: -295.111359 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -77.563 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1012.932522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.932522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.732522 (E_RNA) where: Base-Base interactions energy: -611.464 where: short stacking energy: -268.504 Base-Backbone interact. energy: -2.478 local terms energy: -283.790452 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -81.267 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -955.127038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.127038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.727038 (E_RNA) where: Base-Base interactions energy: -578.163 where: short stacking energy: -251.986 Base-Backbone interact. energy: -1.656 local terms energy: -261.908250 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -861.869154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.869154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.669154 (E_RNA) where: Base-Base interactions energy: -486.014 where: short stacking energy: -218.769 Base-Backbone interact. energy: -0.634 local terms energy: -260.020748 where: bonds (distance) C4'-P energy: -53.085 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -66.095 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -859.747479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.747479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.147479 (E_RNA) where: Base-Base interactions energy: -492.173 where: short stacking energy: -214.925 Base-Backbone interact. energy: -2.461 local terms energy: -253.513431 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -798.298388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.298388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.698388 (E_RNA) where: Base-Base interactions energy: -456.337 where: short stacking energy: -207.779 Base-Backbone interact. energy: 0.879 local terms energy: -231.240555 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -795.115973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.115973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.315973 (E_RNA) where: Base-Base interactions energy: -445.362 where: short stacking energy: -198.736 Base-Backbone interact. energy: 0.732 local terms energy: -240.685239 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -59.948 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -690.784155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.784155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184155 (E_RNA) where: Base-Base interactions energy: -392.131 where: short stacking energy: -182.022 Base-Backbone interact. energy: -0.322 local terms energy: -195.731088 where: bonds (distance) C4'-P energy: -36.455 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -697.738665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.738665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.538665 (E_RNA) where: Base-Base interactions energy: -393.146 where: short stacking energy: -171.220 Base-Backbone interact. energy: -1.073 local terms energy: -188.319123 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1085.409834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.409834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.209834 (E_RNA) where: Base-Base interactions energy: -671.663 where: short stacking energy: -271.199 Base-Backbone interact. energy: -1.104 local terms energy: -297.442636 where: bonds (distance) C4'-P energy: -55.394 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -62.283 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -82.771 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1033.145665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.145665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.745665 (E_RNA) where: Base-Base interactions energy: -627.668 where: short stacking energy: -269.256 Base-Backbone interact. energy: -0.139 local terms energy: -291.938670 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -82.053 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1013.215713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.215713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.815713 (E_RNA) where: Base-Base interactions energy: -622.573 where: short stacking energy: -262.962 Base-Backbone interact. energy: -1.525 local terms energy: -275.717580 where: bonds (distance) C4'-P energy: -56.344 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -80.422 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -949.556787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.556787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.156787 (E_RNA) where: Base-Base interactions energy: -561.590 where: short stacking energy: -248.652 Base-Backbone interact. energy: -0.491 local terms energy: -274.076055 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -55.616 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -74.341 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -855.526963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.526963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.926963 (E_RNA) where: Base-Base interactions energy: -487.717 where: short stacking energy: -211.239 Base-Backbone interact. energy: -1.386 local terms energy: -254.823753 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -864.598265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.598265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.998265 (E_RNA) where: Base-Base interactions energy: -509.549 where: short stacking energy: -227.698 Base-Backbone interact. energy: -0.630 local terms energy: -242.819229 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -800.247799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.247799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.847799 (E_RNA) where: Base-Base interactions energy: -452.876 where: short stacking energy: -199.592 Base-Backbone interact. energy: 1.323 local terms energy: -235.294610 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -58.111 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -809.131154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.131154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.331154 (E_RNA) where: Base-Base interactions energy: -446.567 where: short stacking energy: -203.261 Base-Backbone interact. energy: -0.351 local terms energy: -252.413672 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -60.306 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -726.283368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.283368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.883368 (E_RNA) where: Base-Base interactions energy: -404.394 where: short stacking energy: -198.965 Base-Backbone interact. energy: -0.605 local terms energy: -207.883833 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -742.165234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.165234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.765234 (E_RNA) where: Base-Base interactions energy: -410.770 where: short stacking energy: -181.896 Base-Backbone interact. energy: 0.175 local terms energy: -218.170870 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1087.976505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.976505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.776505 (E_RNA) where: Base-Base interactions energy: -676.026 where: short stacking energy: -292.560 Base-Backbone interact. energy: -0.879 local terms energy: -295.871998 where: bonds (distance) C4'-P energy: -49.463 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -83.157 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1041.189360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.189360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.789360 (E_RNA) where: Base-Base interactions energy: -637.960 where: short stacking energy: -287.453 Base-Backbone interact. energy: -2.176 local terms energy: -287.653613 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -63.083 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -84.579 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1011.812574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.812574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.612574 (E_RNA) where: Base-Base interactions energy: -607.136 where: short stacking energy: -272.830 Base-Backbone interact. energy: 1.547 local terms energy: -291.023144 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -81.905 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -971.314004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.314004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.914004 (E_RNA) where: Base-Base interactions energy: -573.780 where: short stacking energy: -253.334 Base-Backbone interact. energy: -1.782 local terms energy: -282.352069 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -44.119 tors. eta vs tors. theta energy: -80.687 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -883.849138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.849138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.649138 (E_RNA) where: Base-Base interactions energy: -503.630 where: short stacking energy: -244.837 Base-Backbone interact. energy: -0.979 local terms energy: -264.040414 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -60.512 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -73.274 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -846.763600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.763600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.363600 (E_RNA) where: Base-Base interactions energy: -483.315 where: short stacking energy: -205.275 Base-Backbone interact. energy: 0.661 local terms energy: -250.709593 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -56.855 flat angles C4'-P-C4' energy: -59.463 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -55.526 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -818.510249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.510249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.910249 (E_RNA) where: Base-Base interactions energy: -450.580 where: short stacking energy: -196.069 Base-Backbone interact. energy: 0.418 local terms energy: -256.748335 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -54.732 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -820.641645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.641645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.041645 (E_RNA) where: Base-Base interactions energy: -475.706 where: short stacking energy: -205.614 Base-Backbone interact. energy: 0.901 local terms energy: -234.237023 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -57.329 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -718.920111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.920111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.520111 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -166.035 Base-Backbone interact. energy: -1.509 local terms energy: -211.455989 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -51.547 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -721.460731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.460731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.660731 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -184.162 Base-Backbone interact. energy: -2.413 local terms energy: -201.566108 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1080.373150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.373150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.173150 (E_RNA) where: Base-Base interactions energy: -676.469 where: short stacking energy: -273.206 Base-Backbone interact. energy: -1.121 local terms energy: -287.583792 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -46.997 tors. eta vs tors. theta energy: -77.266 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1045.037192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.037192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.437192 (E_RNA) where: Base-Base interactions energy: -649.385 where: short stacking energy: -278.348 Base-Backbone interact. energy: -2.522 local terms energy: -281.530439 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -89.704 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1041.846207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.846207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.046207 (E_RNA) where: Base-Base interactions energy: -618.749 where: short stacking energy: -289.060 Base-Backbone interact. energy: -0.390 local terms energy: -312.907103 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -63.376 flat angles C4'-P-C4' energy: -64.408 flat angles P-C4'-P energy: -43.664 tors. eta vs tors. theta energy: -85.242 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -974.322131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.322131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.922131 (E_RNA) where: Base-Base interactions energy: -586.601 where: short stacking energy: -262.820 Base-Backbone interact. energy: -2.247 local terms energy: -272.073959 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -77.791 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -873.114936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.114936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.914936 (E_RNA) where: Base-Base interactions energy: -509.328 where: short stacking energy: -213.324 Base-Backbone interact. energy: -0.533 local terms energy: -248.053463 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -56.895 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -844.149495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.149495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.549495 (E_RNA) where: Base-Base interactions energy: -484.018 where: short stacking energy: -215.842 Base-Backbone interact. energy: -1.142 local terms energy: -247.389389 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -65.923 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -808.836940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.836940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.236940 (E_RNA) where: Base-Base interactions energy: -462.514 where: short stacking energy: -191.759 Base-Backbone interact. energy: -0.924 local terms energy: -233.798620 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -769.031738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.031738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.431738 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -183.926 Base-Backbone interact. energy: -0.197 local terms energy: -231.554167 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -806.481120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.481120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.081120 (E_RNA) where: Base-Base interactions energy: -473.934 where: short stacking energy: -206.189 Base-Backbone interact. energy: 1.725 local terms energy: -220.871912 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -686.068712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.068712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.668712 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.858 local terms energy: -198.754737 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1086.938930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.938930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.138930 (E_RNA) where: Base-Base interactions energy: -670.076 where: short stacking energy: -274.816 Base-Backbone interact. energy: -2.212 local terms energy: -304.850904 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -80.754 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1049.849703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.849703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.449703 (E_RNA) where: Base-Base interactions energy: -650.815 where: short stacking energy: -290.998 Base-Backbone interact. energy: -0.590 local terms energy: -285.044956 where: bonds (distance) C4'-P energy: -57.166 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -81.547 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1024.322358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.322358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.122358 (E_RNA) where: Base-Base interactions energy: -612.999 where: short stacking energy: -275.339 Base-Backbone interact. energy: -2.098 local terms energy: -294.024852 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -83.143 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -965.207684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.207684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.807684 (E_RNA) where: Base-Base interactions energy: -574.053 where: short stacking energy: -263.678 Base-Backbone interact. energy: -0.641 local terms energy: -277.113682 where: bonds (distance) C4'-P energy: -55.882 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -57.246 flat angles P-C4'-P energy: -39.366 tors. eta vs tors. theta energy: -75.485 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -896.123266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.123266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.723266 (E_RNA) where: Base-Base interactions energy: -539.224 where: short stacking energy: -226.802 Base-Backbone interact. energy: -2.081 local terms energy: -241.417775 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -850.145169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.145169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.745169 (E_RNA) where: Base-Base interactions energy: -487.541 where: short stacking energy: -234.636 Base-Backbone interact. energy: 0.454 local terms energy: -249.658258 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -66.228 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -822.982782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.982782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.582782 (E_RNA) where: Base-Base interactions energy: -475.493 where: short stacking energy: -211.430 Base-Backbone interact. energy: -0.174 local terms energy: -233.915816 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -807.987858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.987858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.787858 (E_RNA) where: Base-Base interactions energy: -455.762 where: short stacking energy: -211.715 Base-Backbone interact. energy: -0.764 local terms energy: -236.260947 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -724.535631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.535631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.335631 (E_RNA) where: Base-Base interactions energy: -411.119 where: short stacking energy: -183.249 Base-Backbone interact. energy: 2.504 local terms energy: -200.721050 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -687.978649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.978649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.578649 (E_RNA) where: Base-Base interactions energy: -377.918 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.806 local terms energy: -195.854848 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1087.627966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.627966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.427966 (E_RNA) where: Base-Base interactions energy: -666.803 where: short stacking energy: -275.724 Base-Backbone interact. energy: -1.983 local terms energy: -303.642241 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -64.721 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -85.432 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1046.264719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.264719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.864719 (E_RNA) where: Base-Base interactions energy: -629.606 where: short stacking energy: -279.569 Base-Backbone interact. energy: -0.373 local terms energy: -302.885722 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -85.693 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -997.984223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.984223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.784223 (E_RNA) where: Base-Base interactions energy: -608.473 where: short stacking energy: -273.202 Base-Backbone interact. energy: -1.246 local terms energy: -273.065258 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -63.321 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -79.174 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -971.186140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.186140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.986140 (E_RNA) where: Base-Base interactions energy: -578.110 where: short stacking energy: -264.805 Base-Backbone interact. energy: -3.763 local terms energy: -274.113376 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -80.276 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -893.920244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.920244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.120244 (E_RNA) where: Base-Base interactions energy: -528.686 where: short stacking energy: -219.475 Base-Backbone interact. energy: -2.136 local terms energy: -253.298757 where: bonds (distance) C4'-P energy: -53.235 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -59.712 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -835.795789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.795789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.595789 (E_RNA) where: Base-Base interactions energy: -480.094 where: short stacking energy: -217.041 Base-Backbone interact. energy: -0.247 local terms energy: -240.254553 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -66.658 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -840.383834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.383834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.983834 (E_RNA) where: Base-Base interactions energy: -487.957 where: short stacking energy: -242.605 Base-Backbone interact. energy: 1.213 local terms energy: -240.239593 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -64.407 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -791.903884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.903884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.503884 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -197.998 Base-Backbone interact. energy: -0.044 local terms energy: -235.715010 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -778.022907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.022907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.622907 (E_RNA) where: Base-Base interactions energy: -447.159 where: short stacking energy: -204.709 Base-Backbone interact. energy: -0.915 local terms energy: -216.548400 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -714.114589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.114589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114589 (E_RNA) where: Base-Base interactions energy: -377.910 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.255 local terms energy: -227.949131 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1078.904951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.904951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.704951 (E_RNA) where: Base-Base interactions energy: -659.234 where: short stacking energy: -258.355 Base-Backbone interact. energy: 0.250 local terms energy: -304.721574 where: bonds (distance) C4'-P energy: -63.115 bonds (distance) P-C4' energy: -57.662 flat angles C4'-P-C4' energy: -61.421 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -81.151 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1063.325352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.325352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.725352 (E_RNA) where: Base-Base interactions energy: -654.522 where: short stacking energy: -292.602 Base-Backbone interact. energy: -1.571 local terms energy: -295.632254 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -86.230 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1028.606325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.606325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.206325 (E_RNA) where: Base-Base interactions energy: -636.562 where: short stacking energy: -269.839 Base-Backbone interact. energy: -2.683 local terms energy: -275.961229 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -86.710 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -976.247681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.247681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.847681 (E_RNA) where: Base-Base interactions energy: -592.162 where: short stacking energy: -263.301 Base-Backbone interact. energy: 1.034 local terms energy: -271.719838 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -76.008 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -930.469452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.469452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.869452 (E_RNA) where: Base-Base interactions energy: -561.381 where: short stacking energy: -242.420 Base-Backbone interact. energy: -2.005 local terms energy: -255.483380 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -61.042 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -67.218 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -828.192718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.192718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.792718 (E_RNA) where: Base-Base interactions energy: -461.865 where: short stacking energy: -210.649 Base-Backbone interact. energy: 1.087 local terms energy: -254.014872 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -57.176 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -61.275 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -831.788004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.788004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.188004 (E_RNA) where: Base-Base interactions energy: -471.779 where: short stacking energy: -214.581 Base-Backbone interact. energy: -1.267 local terms energy: -247.141900 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -54.464 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -758.775913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.775913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.575913 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -187.946 Base-Backbone interact. energy: -0.767 local terms energy: -211.632944 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -785.774888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.774888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.574888 (E_RNA) where: Base-Base interactions energy: -448.992 where: short stacking energy: -197.503 Base-Backbone interact. energy: -0.588 local terms energy: -220.995188 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -749.681771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.681771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.081771 (E_RNA) where: Base-Base interactions energy: -407.183 where: short stacking energy: -167.275 Base-Backbone interact. energy: 0.438 local terms energy: -231.337155 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1089.715544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.715544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.515544 (E_RNA) where: Base-Base interactions energy: -675.322 where: short stacking energy: -281.598 Base-Backbone interact. energy: -1.689 local terms energy: -297.505014 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -62.539 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -75.809 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1062.259048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.259048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.059048 (E_RNA) where: Base-Base interactions energy: -641.453 where: short stacking energy: -285.744 Base-Backbone interact. energy: -1.838 local terms energy: -303.767479 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -65.236 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -83.233 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1040.785152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.785152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.185152 (E_RNA) where: Base-Base interactions energy: -637.149 where: short stacking energy: -276.157 Base-Backbone interact. energy: -0.436 local terms energy: -291.600621 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -63.112 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -79.900 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -948.929089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.929089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.529089 (E_RNA) where: Base-Base interactions energy: -581.575 where: short stacking energy: -261.311 Base-Backbone interact. energy: -0.501 local terms energy: -253.453516 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -67.918 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -936.342583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.342583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.542583 (E_RNA) where: Base-Base interactions energy: -568.392 where: short stacking energy: -252.823 Base-Backbone interact. energy: -0.183 local terms energy: -257.967078 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -75.278 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -852.826938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.826938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.426938 (E_RNA) where: Base-Base interactions energy: -493.747 where: short stacking energy: -226.277 Base-Backbone interact. energy: -0.036 local terms energy: -245.643869 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -68.558 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -812.307079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.307079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.107079 (E_RNA) where: Base-Base interactions energy: -457.764 where: short stacking energy: -211.004 Base-Backbone interact. energy: -0.705 local terms energy: -238.637971 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -732.813876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.813876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.413876 (E_RNA) where: Base-Base interactions energy: -390.656 where: short stacking energy: -182.359 Base-Backbone interact. energy: 0.777 local terms energy: -229.534373 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -763.971460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.971460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.771460 (E_RNA) where: Base-Base interactions energy: -431.389 where: short stacking energy: -193.782 Base-Backbone interact. energy: -1.387 local terms energy: -215.995223 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -697.550585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.550585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350585 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -171.529 Base-Backbone interact. energy: 2.617 local terms energy: -181.106948 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1082.707005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.707005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.307005 (E_RNA) where: Base-Base interactions energy: -669.180 where: short stacking energy: -277.824 Base-Backbone interact. energy: 0.209 local terms energy: -300.335186 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -62.986 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -45.419 tors. eta vs tors. theta energy: -75.633 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1051.441714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.441714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.241714 (E_RNA) where: Base-Base interactions energy: -634.370 where: short stacking energy: -273.779 Base-Backbone interact. energy: -0.741 local terms energy: -301.131568 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -86.386 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1034.190177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.190177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.990177 (E_RNA) where: Base-Base interactions energy: -620.054 where: short stacking energy: -270.456 Base-Backbone interact. energy: -1.883 local terms energy: -297.053804 where: bonds (distance) C4'-P energy: -57.049 bonds (distance) P-C4' energy: -58.678 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -83.896 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -985.889798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.889798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.489798 (E_RNA) where: Base-Base interactions energy: -594.340 where: short stacking energy: -247.459 Base-Backbone interact. energy: -1.685 local terms energy: -276.465023 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -83.639 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -962.783880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.783880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.583880 (E_RNA) where: Base-Base interactions energy: -574.288 where: short stacking energy: -245.252 Base-Backbone interact. energy: -0.246 local terms energy: -273.049097 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -76.510 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -887.255656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.255656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.855656 (E_RNA) where: Base-Base interactions energy: -506.100 where: short stacking energy: -232.265 Base-Backbone interact. energy: -2.897 local terms energy: -264.858906 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -44.068 tors. eta vs tors. theta energy: -66.901 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -810.473276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.473276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.673276 (E_RNA) where: Base-Base interactions energy: -456.369 where: short stacking energy: -201.378 Base-Backbone interact. energy: -1.230 local terms energy: -243.074170 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -61.220 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -55.252 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -757.929642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.929642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.529642 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -183.390 Base-Backbone interact. energy: 0.985 local terms energy: -226.420473 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -738.197420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.197420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.797420 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -172.261 Base-Backbone interact. energy: -1.372 local terms energy: -212.731419 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -730.739226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.739226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.539226 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -175.207 Base-Backbone interact. energy: -0.202 local terms energy: -200.626884 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1100.046308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.046308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.846308 (E_RNA) where: Base-Base interactions energy: -689.153 where: short stacking energy: -305.705 Base-Backbone interact. energy: 5.845 local terms energy: -301.538004 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -66.321 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -82.674 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1045.010097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.010097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.810097 (E_RNA) where: Base-Base interactions energy: -627.644 where: short stacking energy: -272.908 Base-Backbone interact. energy: -0.530 local terms energy: -301.636083 where: bonds (distance) C4'-P energy: -55.336 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -68.037 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -84.798 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1034.153761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.153761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.353761 (E_RNA) where: Base-Base interactions energy: -632.956 where: short stacking energy: -287.626 Base-Backbone interact. energy: -3.957 local terms energy: -287.441139 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -85.963 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -986.011777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.011777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.811777 (E_RNA) where: Base-Base interactions energy: -594.246 where: short stacking energy: -268.872 Base-Backbone interact. energy: -2.065 local terms energy: -274.500462 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -80.448 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -941.917528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.917528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.717528 (E_RNA) where: Base-Base interactions energy: -557.160 where: short stacking energy: -245.797 Base-Backbone interact. energy: -0.895 local terms energy: -268.661751 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -74.495 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -862.588873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.588873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.388873 (E_RNA) where: Base-Base interactions energy: -488.304 where: short stacking energy: -212.050 Base-Backbone interact. energy: 1.326 local terms energy: -260.411394 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -65.343 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -823.960153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.960153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.760153 (E_RNA) where: Base-Base interactions energy: -479.523 where: short stacking energy: -199.878 Base-Backbone interact. energy: -1.016 local terms energy: -228.221294 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -783.925941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.925941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.725941 (E_RNA) where: Base-Base interactions energy: -457.388 where: short stacking energy: -199.080 Base-Backbone interact. energy: 0.765 local terms energy: -212.102955 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -734.244493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.244493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.844493 (E_RNA) where: Base-Base interactions energy: -414.092 where: short stacking energy: -181.236 Base-Backbone interact. energy: 0.720 local terms energy: -207.472749 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -695.453509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.453509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.653509 (E_RNA) where: Base-Base interactions energy: -391.426 where: short stacking energy: -176.362 Base-Backbone interact. energy: 6.271 local terms energy: -200.498536 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1070.505339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.505339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.305339 (E_RNA) where: Base-Base interactions energy: -657.376 where: short stacking energy: -281.649 Base-Backbone interact. energy: 2.824 local terms energy: -300.753758 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -64.654 flat angles P-C4'-P energy: -41.039 tors. eta vs tors. theta energy: -83.535 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1059.710506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.710506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.510506 (E_RNA) where: Base-Base interactions energy: -658.602 where: short stacking energy: -281.572 Base-Backbone interact. energy: -2.770 local terms energy: -283.138823 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -87.492 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1040.982367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.982367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.782367 (E_RNA) where: Base-Base interactions energy: -634.157 where: short stacking energy: -279.352 Base-Backbone interact. energy: -1.173 local terms energy: -290.452356 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -52.735 flat angles C4'-P-C4' energy: -61.683 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -82.864 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1016.150728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.150728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.350728 (E_RNA) where: Base-Base interactions energy: -608.256 where: short stacking energy: -271.176 Base-Backbone interact. energy: -1.564 local terms energy: -296.530463 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -58.938 flat angles C4'-P-C4' energy: -60.786 flat angles P-C4'-P energy: -46.347 tors. eta vs tors. theta energy: -77.183 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -912.282085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.282085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.082085 (E_RNA) where: Base-Base interactions energy: -546.705 where: short stacking energy: -233.223 Base-Backbone interact. energy: -0.101 local terms energy: -250.275990 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -54.288 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -67.071 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -879.806402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.806402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.606402 (E_RNA) where: Base-Base interactions energy: -500.256 where: short stacking energy: -239.856 Base-Backbone interact. energy: -1.136 local terms energy: -263.214182 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -53.669 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -68.851 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -824.225685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.225685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.025685 (E_RNA) where: Base-Base interactions energy: -470.125 where: short stacking energy: -221.399 Base-Backbone interact. energy: -1.458 local terms energy: -237.442444 where: bonds (distance) C4'-P energy: -57.734 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -796.526970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.526970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.126970 (E_RNA) where: Base-Base interactions energy: -453.096 where: short stacking energy: -198.559 Base-Backbone interact. energy: 2.982 local terms energy: -233.013066 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -756.632342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.632342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.232342 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -196.469 Base-Backbone interact. energy: -1.041 local terms energy: -206.761879 where: bonds (distance) C4'-P energy: -43.884 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -675.962387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.962387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.362387 (E_RNA) where: Base-Base interactions energy: -356.647 where: short stacking energy: -157.552 Base-Backbone interact. energy: -2.883 local terms energy: -204.832420 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -49.615 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1075.993720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.993720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.593720 (E_RNA) where: Base-Base interactions energy: -663.777 where: short stacking energy: -271.268 Base-Backbone interact. energy: -0.362 local terms energy: -298.454827 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -64.102 flat angles P-C4'-P energy: -46.625 tors. eta vs tors. theta energy: -75.666 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1053.139332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.139332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.939332 (E_RNA) where: Base-Base interactions energy: -654.258 where: short stacking energy: -277.366 Base-Backbone interact. energy: -1.247 local terms energy: -282.434286 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -87.726 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1036.598935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.598935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.398935 (E_RNA) where: Base-Base interactions energy: -630.931 where: short stacking energy: -285.397 Base-Backbone interact. energy: 0.011 local terms energy: -290.478655 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -84.119 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -973.088240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.088240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.688240 (E_RNA) where: Base-Base interactions energy: -589.623 where: short stacking energy: -270.808 Base-Backbone interact. energy: -0.652 local terms energy: -269.412946 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -64.546 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -80.923 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -947.993238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.993238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.593238 (E_RNA) where: Base-Base interactions energy: -561.234 where: short stacking energy: -254.029 Base-Backbone interact. energy: -0.383 local terms energy: -272.976353 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -79.864 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -860.226693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.226693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.826693 (E_RNA) where: Base-Base interactions energy: -497.929 where: short stacking energy: -223.131 Base-Backbone interact. energy: -0.312 local terms energy: -248.585700 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -811.262600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.262600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.062600 (E_RNA) where: Base-Base interactions energy: -464.069 where: short stacking energy: -210.551 Base-Backbone interact. energy: -1.058 local terms energy: -230.934759 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -752.792318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.792318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.192318 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -197.922 Base-Backbone interact. energy: -1.420 local terms energy: -204.194026 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -58.317 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -687.071018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.071018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.871018 (E_RNA) where: Base-Base interactions energy: -387.674 where: short stacking energy: -177.016 Base-Backbone interact. energy: -0.914 local terms energy: -192.283073 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -667.010686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.010686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.610686 (E_RNA) where: Base-Base interactions energy: -366.215 where: short stacking energy: -144.273 Base-Backbone interact. energy: -0.823 local terms energy: -186.572747 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1067.957646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.957646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.757646 (E_RNA) where: Base-Base interactions energy: -661.613 where: short stacking energy: -266.538 Base-Backbone interact. energy: -2.109 local terms energy: -289.036083 where: bonds (distance) C4'-P energy: -57.916 bonds (distance) P-C4' energy: -52.448 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -78.419 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1038.949315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.949315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.549315 (E_RNA) where: Base-Base interactions energy: -639.678 where: short stacking energy: -283.966 Base-Backbone interact. energy: -0.448 local terms energy: -285.423886 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -82.964 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1020.954503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.954503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.754503 (E_RNA) where: Base-Base interactions energy: -626.630 where: short stacking energy: -264.571 Base-Backbone interact. energy: 2.675 local terms energy: -281.799537 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -83.440 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -977.366334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.366334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.166334 (E_RNA) where: Base-Base interactions energy: -590.906 where: short stacking energy: -259.806 Base-Backbone interact. energy: -1.510 local terms energy: -269.750453 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -71.848 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -924.904727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.904727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.504727 (E_RNA) where: Base-Base interactions energy: -558.165 where: short stacking energy: -244.645 Base-Backbone interact. energy: -0.938 local terms energy: -252.401734 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -65.497 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -837.125497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.125497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.725497 (E_RNA) where: Base-Base interactions energy: -484.184 where: short stacking energy: -211.132 Base-Backbone interact. energy: 0.620 local terms energy: -240.160997 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -797.179812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.179812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.779812 (E_RNA) where: Base-Base interactions energy: -460.783 where: short stacking energy: -200.401 Base-Backbone interact. energy: 0.126 local terms energy: -223.122846 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -758.676215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.676215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.076215 (E_RNA) where: Base-Base interactions energy: -425.917 where: short stacking energy: -193.881 Base-Backbone interact. energy: 1.892 local terms energy: -223.051888 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -709.495178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.495178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095178 (E_RNA) where: Base-Base interactions energy: -390.062 where: short stacking energy: -176.915 Base-Backbone interact. energy: -0.075 local terms energy: -205.958034 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -49.582 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -669.011162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.011162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.411162 (E_RNA) where: Base-Base interactions energy: -353.643 where: short stacking energy: -157.679 Base-Backbone interact. energy: 6.369 local terms energy: -210.137906 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1064.079834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.079834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.879834 (E_RNA) where: Base-Base interactions energy: -652.590 where: short stacking energy: -283.253 Base-Backbone interact. energy: -0.562 local terms energy: -295.728622 where: bonds (distance) C4'-P energy: -59.347 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -81.131 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1066.790510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.790510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.590510 (E_RNA) where: Base-Base interactions energy: -658.591 where: short stacking energy: -258.758 Base-Backbone interact. energy: -3.395 local terms energy: -289.604482 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -52.918 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -43.723 tors. eta vs tors. theta energy: -84.018 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1025.511120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.511120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.311120 (E_RNA) where: Base-Base interactions energy: -626.517 where: short stacking energy: -263.585 Base-Backbone interact. energy: -0.851 local terms energy: -282.942507 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -81.990 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -977.622056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.622056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.422056 (E_RNA) where: Base-Base interactions energy: -583.718 where: short stacking energy: -262.575 Base-Backbone interact. energy: -0.746 local terms energy: -277.958534 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -81.013 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -936.321725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.321725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.121725 (E_RNA) where: Base-Base interactions energy: -551.041 where: short stacking energy: -243.405 Base-Backbone interact. energy: -0.614 local terms energy: -269.465944 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -77.577 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -837.873941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.873941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.273941 (E_RNA) where: Base-Base interactions energy: -471.176 where: short stacking energy: -214.584 Base-Backbone interact. energy: -0.330 local terms energy: -254.767496 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -56.989 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -814.109997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.109997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.909997 (E_RNA) where: Base-Base interactions energy: -462.115 where: short stacking energy: -194.440 Base-Backbone interact. energy: -2.271 local terms energy: -234.523752 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -770.955758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.955758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.555758 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -186.033 Base-Backbone interact. energy: 0.209 local terms energy: -221.107569 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -763.125823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.125823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.725823 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -193.819 Base-Backbone interact. energy: 1.609 local terms energy: -224.826154 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -693.989423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.989423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389423 (E_RNA) where: Base-Base interactions energy: -381.965 where: short stacking energy: -161.959 Base-Backbone interact. energy: -2.016 local terms energy: -198.408575 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1068.564194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.564194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.364194 (E_RNA) where: Base-Base interactions energy: -647.675 where: short stacking energy: -264.765 Base-Backbone interact. energy: -0.970 local terms energy: -304.719223 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -83.758 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1040.974577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.974577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.774577 (E_RNA) where: Base-Base interactions energy: -635.157 where: short stacking energy: -269.177 Base-Backbone interact. energy: -0.561 local terms energy: -290.056324 where: bonds (distance) C4'-P energy: -57.061 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -63.085 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -75.025 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1051.953060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.953060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.753060 (E_RNA) where: Base-Base interactions energy: -643.020 where: short stacking energy: -273.476 Base-Backbone interact. energy: 0.854 local terms energy: -294.586989 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -51.382 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -46.805 tors. eta vs tors. theta energy: -83.567 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -992.318398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.318398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.918398 (E_RNA) where: Base-Base interactions energy: -593.885 where: short stacking energy: -269.157 Base-Backbone interact. energy: -1.235 local terms energy: -283.798148 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -46.328 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -84.486 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -907.166157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.166157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.966157 (E_RNA) where: Base-Base interactions energy: -554.866 where: short stacking energy: -228.118 Base-Backbone interact. energy: 3.091 local terms energy: -240.190742 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -60.204 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -867.036872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.036872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.636872 (E_RNA) where: Base-Base interactions energy: -501.650 where: short stacking energy: -229.665 Base-Backbone interact. energy: -1.962 local terms energy: -250.024829 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -71.865 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -796.367558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.367558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.167558 (E_RNA) where: Base-Base interactions energy: -435.548 where: short stacking energy: -207.069 Base-Backbone interact. energy: -0.214 local terms energy: -245.406042 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -68.470 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -768.248310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.248310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.448310 (E_RNA) where: Base-Base interactions energy: -434.100 where: short stacking energy: -187.889 Base-Backbone interact. energy: -1.693 local terms energy: -222.655326 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -729.138500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.138500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.738500 (E_RNA) where: Base-Base interactions energy: -402.430 where: short stacking energy: -184.383 Base-Backbone interact. energy: 1.337 local terms energy: -214.644975 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -664.059452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.059452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.859452 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -143.499 Base-Backbone interact. energy: 0.772 local terms energy: -176.575131 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1076.302620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.302620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.102620 (E_RNA) where: Base-Base interactions energy: -661.819 where: short stacking energy: -302.108 Base-Backbone interact. energy: -0.402 local terms energy: -298.881237 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -66.281 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -89.196 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1044.855701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.855701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.655701 (E_RNA) where: Base-Base interactions energy: -644.259 where: short stacking energy: -270.753 Base-Backbone interact. energy: 1.556 local terms energy: -286.953268 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -53.859 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -43.141 tors. eta vs tors. theta energy: -78.494 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1052.277761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.277761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.877761 (E_RNA) where: Base-Base interactions energy: -646.220 where: short stacking energy: -267.937 Base-Backbone interact. energy: -2.048 local terms energy: -290.609727 where: bonds (distance) C4'-P energy: -58.876 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -79.546 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -979.451590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.451590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.251590 (E_RNA) where: Base-Base interactions energy: -585.319 where: short stacking energy: -258.693 Base-Backbone interact. energy: -0.625 local terms energy: -278.307554 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -82.162 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -896.364285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.364285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.164285 (E_RNA) where: Base-Base interactions energy: -527.783 where: short stacking energy: -225.442 Base-Backbone interact. energy: -1.770 local terms energy: -251.610389 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -856.097028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.097028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.897028 (E_RNA) where: Base-Base interactions energy: -486.311 where: short stacking energy: -226.847 Base-Backbone interact. energy: -1.639 local terms energy: -252.947396 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -61.571 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -764.797345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.797345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.997345 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -196.853 Base-Backbone interact. energy: -2.702 local terms energy: -224.175820 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -771.277239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.277239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.877239 (E_RNA) where: Base-Base interactions energy: -433.027 where: short stacking energy: -186.242 Base-Backbone interact. energy: 0.222 local terms energy: -225.072555 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -766.075011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.075011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.275011 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -184.596 Base-Backbone interact. energy: -0.869 local terms energy: -231.112949 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -682.601323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.601323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.801323 (E_RNA) where: Base-Base interactions energy: -373.944 where: short stacking energy: -160.263 Base-Backbone interact. energy: -1.075 local terms energy: -197.782500 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1065.139546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.139546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.739546 (E_RNA) where: Base-Base interactions energy: -648.259 where: short stacking energy: -272.160 Base-Backbone interact. energy: -1.355 local terms energy: -302.126378 where: bonds (distance) C4'-P energy: -62.937 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -79.383 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1063.843842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.843842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.643842 (E_RNA) where: Base-Base interactions energy: -664.731 where: short stacking energy: -275.641 Base-Backbone interact. energy: 0.878 local terms energy: -284.791230 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -75.617 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1026.656807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.656807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.056807 (E_RNA) where: Base-Base interactions energy: -633.574 where: short stacking energy: -276.305 Base-Backbone interact. energy: -1.138 local terms energy: -280.344705 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -44.236 tors. eta vs tors. theta energy: -78.402 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -993.832447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.832447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.632447 (E_RNA) where: Base-Base interactions energy: -588.145 where: short stacking energy: -260.569 Base-Backbone interact. energy: -0.660 local terms energy: -289.828377 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -59.670 flat angles P-C4'-P energy: -45.055 tors. eta vs tors. theta energy: -89.657 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -931.731609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.731609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.531609 (E_RNA) where: Base-Base interactions energy: -550.831 where: short stacking energy: -239.950 Base-Backbone interact. energy: -0.534 local terms energy: -265.166268 where: bonds (distance) C4'-P energy: -49.654 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -60.575 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -848.647318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.647318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.247318 (E_RNA) where: Base-Base interactions energy: -494.903 where: short stacking energy: -224.448 Base-Backbone interact. energy: -1.270 local terms energy: -239.073614 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -53.947 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -758.314985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.314985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.914985 (E_RNA) where: Base-Base interactions energy: -423.631 where: short stacking energy: -196.652 Base-Backbone interact. energy: 0.543 local terms energy: -221.826474 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -785.750721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.750721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.350721 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -187.190 Base-Backbone interact. energy: -1.181 local terms energy: -230.044905 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -784.277511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.277511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.677511 (E_RNA) where: Base-Base interactions energy: -443.139 where: short stacking energy: -190.602 Base-Backbone interact. energy: -1.345 local terms energy: -228.193241 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -718.468672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.468672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.268672 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.748 local terms energy: -208.493542 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1060.804439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.804439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.604439 (E_RNA) where: Base-Base interactions energy: -645.954 where: short stacking energy: -276.335 Base-Backbone interact. energy: -0.948 local terms energy: -298.702679 where: bonds (distance) C4'-P energy: -56.588 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -61.177 flat angles P-C4'-P energy: -46.881 tors. eta vs tors. theta energy: -83.870 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1038.225266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.225266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.025266 (E_RNA) where: Base-Base interactions energy: -637.338 where: short stacking energy: -267.672 Base-Backbone interact. energy: -0.001 local terms energy: -285.685527 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -80.754 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1005.704109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.704109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.504109 (E_RNA) where: Base-Base interactions energy: -613.472 where: short stacking energy: -277.660 Base-Backbone interact. energy: -1.005 local terms energy: -276.027143 where: bonds (distance) C4'-P energy: -51.994 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -78.644 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1019.381207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.381207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.181207 (E_RNA) where: Base-Base interactions energy: -637.365 where: short stacking energy: -280.159 Base-Backbone interact. energy: -2.126 local terms energy: -264.690672 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -51.725 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -76.918 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -902.519517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.519517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.919517 (E_RNA) where: Base-Base interactions energy: -531.618 where: short stacking energy: -239.043 Base-Backbone interact. energy: -1.907 local terms energy: -257.395157 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -72.932 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -869.068451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.068451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.868451 (E_RNA) where: Base-Base interactions energy: -490.237 where: short stacking energy: -225.446 Base-Backbone interact. energy: -1.439 local terms energy: -262.192381 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -772.319204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.319204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.519204 (E_RNA) where: Base-Base interactions energy: -450.227 where: short stacking energy: -205.413 Base-Backbone interact. energy: 1.845 local terms energy: -214.137781 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -787.177224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.177224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.777224 (E_RNA) where: Base-Base interactions energy: -443.527 where: short stacking energy: -186.646 Base-Backbone interact. energy: 0.031 local terms energy: -230.281128 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -763.724660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.724660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.724660 (E_RNA) where: Base-Base interactions energy: -453.458 where: short stacking energy: -205.195 Base-Backbone interact. energy: 0.298 local terms energy: -202.565008 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -33.128 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -56.196 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -728.857700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.857700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.857700 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -172.782 Base-Backbone interact. energy: -1.034 local terms energy: -211.858782 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1068.177435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.177435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.777435 (E_RNA) where: Base-Base interactions energy: -644.166 where: short stacking energy: -292.349 Base-Backbone interact. energy: -0.615 local terms energy: -309.996245 where: bonds (distance) C4'-P energy: -61.602 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -85.518 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1043.953071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.953071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.553071 (E_RNA) where: Base-Base interactions energy: -645.812 where: short stacking energy: -263.002 Base-Backbone interact. energy: 3.448 local terms energy: -288.188985 where: bonds (distance) C4'-P energy: -48.658 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -85.375 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1004.614263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.614263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.414263 (E_RNA) where: Base-Base interactions energy: -596.330 where: short stacking energy: -279.351 Base-Backbone interact. energy: -1.504 local terms energy: -291.580506 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -58.666 flat angles C4'-P-C4' energy: -60.748 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -85.147 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -992.083653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.083653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.483653 (E_RNA) where: Base-Base interactions energy: -605.551 where: short stacking energy: -267.705 Base-Backbone interact. energy: -1.025 local terms energy: -273.907271 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -64.243 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -84.278 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -870.483354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.483354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.283354 (E_RNA) where: Base-Base interactions energy: -504.028 where: short stacking energy: -235.816 Base-Backbone interact. energy: -0.778 local terms energy: -250.477240 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -845.621402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.621402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.021402 (E_RNA) where: Base-Base interactions energy: -479.788 where: short stacking energy: -225.306 Base-Backbone interact. energy: -0.722 local terms energy: -253.511661 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -56.966 flat angles P-C4'-P energy: -41.587 tors. eta vs tors. theta energy: -66.348 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -800.515477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.515477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.515477 (E_RNA) where: Base-Base interactions energy: -446.813 where: short stacking energy: -201.663 Base-Backbone interact. energy: -0.771 local terms energy: -244.931397 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -764.981246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.981246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.181246 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -182.000 Base-Backbone interact. energy: -0.215 local terms energy: -218.590140 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -752.577869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.577869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.377869 (E_RNA) where: Base-Base interactions energy: -405.441 where: short stacking energy: -179.246 Base-Backbone interact. energy: 1.393 local terms energy: -233.329663 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -723.734670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.734670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.934670 (E_RNA) where: Base-Base interactions energy: -395.883 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.436 local terms energy: -217.615533 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -45.223 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1056.287661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.287661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.887661 (E_RNA) where: Base-Base interactions energy: -644.517 where: short stacking energy: -286.072 Base-Backbone interact. energy: -1.719 local terms energy: -296.651536 where: bonds (distance) C4'-P energy: -47.927 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -68.599 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -84.925 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1056.497681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.497681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.297681 (E_RNA) where: Base-Base interactions energy: -659.121 where: short stacking energy: -290.236 Base-Backbone interact. energy: -1.203 local terms energy: -280.973310 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -85.380 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1024.021959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.021959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.621959 (E_RNA) where: Base-Base interactions energy: -625.679 where: short stacking energy: -263.884 Base-Backbone interact. energy: -2.240 local terms energy: -282.702276 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -49.105 flat angles C4'-P-C4' energy: -61.858 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -81.200 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -997.807600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.807600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.207600 (E_RNA) where: Base-Base interactions energy: -596.042 where: short stacking energy: -263.369 Base-Backbone interact. energy: -1.502 local terms energy: -288.664057 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -67.099 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -85.630 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -888.698114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.698114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.898114 (E_RNA) where: Base-Base interactions energy: -524.935 where: short stacking energy: -221.946 Base-Backbone interact. energy: -0.965 local terms energy: -252.998477 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -63.250 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -856.171646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.171646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.771646 (E_RNA) where: Base-Base interactions energy: -503.317 where: short stacking energy: -224.102 Base-Backbone interact. energy: -0.284 local terms energy: -239.171283 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -61.729 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -840.319397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.319397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.519397 (E_RNA) where: Base-Base interactions energy: -492.703 where: short stacking energy: -227.962 Base-Backbone interact. energy: 5.263 local terms energy: -243.079705 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -58.862 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -803.977799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.977799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.777799 (E_RNA) where: Base-Base interactions energy: -461.445 where: short stacking energy: -212.401 Base-Backbone interact. energy: 1.117 local terms energy: -228.450004 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -63.342 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -740.809778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.809778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.209778 (E_RNA) where: Base-Base interactions energy: -416.047 where: short stacking energy: -170.308 Base-Backbone interact. energy: -0.009 local terms energy: -213.153102 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -721.591908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.591908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.991908 (E_RNA) where: Base-Base interactions energy: -407.286 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.475 local terms energy: -202.231190 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1079.225992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.225992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.825992 (E_RNA) where: Base-Base interactions energy: -653.847 where: short stacking energy: -303.165 Base-Backbone interact. energy: -0.910 local terms energy: -311.069132 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -91.039 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1048.449226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.449226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.049226 (E_RNA) where: Base-Base interactions energy: -646.310 where: short stacking energy: -282.887 Base-Backbone interact. energy: -2.050 local terms energy: -286.688981 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -60.475 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -81.108 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1017.304003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.304003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.904003 (E_RNA) where: Base-Base interactions energy: -624.499 where: short stacking energy: -274.803 Base-Backbone interact. energy: -2.070 local terms energy: -277.335248 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -64.591 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -76.825 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1006.249778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.249778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.449778 (E_RNA) where: Base-Base interactions energy: -617.938 where: short stacking energy: -276.158 Base-Backbone interact. energy: 3.559 local terms energy: -282.071142 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -54.855 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -84.288 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -896.606139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.606139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.006139 (E_RNA) where: Base-Base interactions energy: -520.721 where: short stacking energy: -231.458 Base-Backbone interact. energy: -0.468 local terms energy: -263.816721 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -53.521 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -63.325 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -828.056974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.056974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.256974 (E_RNA) where: Base-Base interactions energy: -473.845 where: short stacking energy: -206.324 Base-Backbone interact. energy: 0.225 local terms energy: -244.636692 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -824.165083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.165083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.565083 (E_RNA) where: Base-Base interactions energy: -464.879 where: short stacking energy: -211.765 Base-Backbone interact. energy: -1.513 local terms energy: -246.172819 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -58.597 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -788.793466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.793466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.993466 (E_RNA) where: Base-Base interactions energy: -473.527 where: short stacking energy: -202.951 Base-Backbone interact. energy: 0.034 local terms energy: -205.500500 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -41.811 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -771.768819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.768819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.968819 (E_RNA) where: Base-Base interactions energy: -435.226 where: short stacking energy: -203.085 Base-Backbone interact. energy: -0.617 local terms energy: -226.126207 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -734.144359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.144359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.744359 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -168.700 Base-Backbone interact. energy: -1.401 local terms energy: -210.585127 where: bonds (distance) C4'-P energy: -52.656 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1074.995300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.995300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.795300 (E_RNA) where: Base-Base interactions energy: -653.899 where: short stacking energy: -297.131 Base-Backbone interact. energy: -0.381 local terms energy: -305.515032 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -63.276 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -83.038 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1052.008434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.008434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.608434 (E_RNA) where: Base-Base interactions energy: -649.123 where: short stacking energy: -275.471 Base-Backbone interact. energy: 0.029 local terms energy: -289.514614 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -62.759 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -79.100 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1012.459022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.459022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.259022 (E_RNA) where: Base-Base interactions energy: -600.555 where: short stacking energy: -264.725 Base-Backbone interact. energy: -1.847 local terms energy: -294.857231 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -83.674 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1027.705883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.705883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.305883 (E_RNA) where: Base-Base interactions energy: -623.175 where: short stacking energy: -276.114 Base-Backbone interact. energy: -1.699 local terms energy: -289.431576 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -85.179 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -899.430857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.430857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.230857 (E_RNA) where: Base-Base interactions energy: -541.415 where: short stacking energy: -235.348 Base-Backbone interact. energy: -0.993 local terms energy: -241.822766 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -63.330 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -848.658552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.658552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.058552 (E_RNA) where: Base-Base interactions energy: -486.738 where: short stacking energy: -208.342 Base-Backbone interact. energy: -1.192 local terms energy: -249.128662 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -60.318 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -822.566740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.566740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.766740 (E_RNA) where: Base-Base interactions energy: -469.590 where: short stacking energy: -214.542 Base-Backbone interact. energy: -0.509 local terms energy: -242.667709 where: bonds (distance) C4'-P energy: -59.019 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -57.888 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -773.167993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.167993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.567993 (E_RNA) where: Base-Base interactions energy: -426.985 where: short stacking energy: -194.116 Base-Backbone interact. energy: -0.544 local terms energy: -234.038922 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -59.993 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -704.358771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.358771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.958771 (E_RNA) where: Base-Base interactions energy: -390.353 where: short stacking energy: -154.150 Base-Backbone interact. energy: -1.293 local terms energy: -199.312696 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -708.057210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.057210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.457210 (E_RNA) where: Base-Base interactions energy: -394.580 where: short stacking energy: -155.544 Base-Backbone interact. energy: -2.333 local terms energy: -199.544447 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1068.287237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.287237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.887237 (E_RNA) where: Base-Base interactions energy: -643.792 where: short stacking energy: -279.377 Base-Backbone interact. energy: -0.533 local terms energy: -310.562282 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -66.978 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -86.832 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1052.870716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.870716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.670716 (E_RNA) where: Base-Base interactions energy: -636.319 where: short stacking energy: -274.620 Base-Backbone interact. energy: -1.013 local terms energy: -300.338340 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -66.780 flat angles P-C4'-P energy: -45.577 tors. eta vs tors. theta energy: -78.491 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1018.600399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.600399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.400399 (E_RNA) where: Base-Base interactions energy: -620.044 where: short stacking energy: -270.487 Base-Backbone interact. energy: -2.688 local terms energy: -280.668933 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -75.867 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -997.511352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.511352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.311352 (E_RNA) where: Base-Base interactions energy: -615.062 where: short stacking energy: -261.048 Base-Backbone interact. energy: -1.266 local terms energy: -265.982590 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -76.640 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -923.357771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.357771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.957771 (E_RNA) where: Base-Base interactions energy: -551.486 where: short stacking energy: -249.092 Base-Backbone interact. energy: -0.145 local terms energy: -258.326960 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -71.282 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -872.061040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.061040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.861040 (E_RNA) where: Base-Base interactions energy: -528.018 where: short stacking energy: -215.319 Base-Backbone interact. energy: 0.354 local terms energy: -229.197298 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -57.752 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -848.962159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.962159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.562159 (E_RNA) where: Base-Base interactions energy: -491.616 where: short stacking energy: -223.705 Base-Backbone interact. energy: 4.795 local terms energy: -248.741058 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -66.099 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -784.716921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.716921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.316921 (E_RNA) where: Base-Base interactions energy: -440.794 where: short stacking energy: -195.732 Base-Backbone interact. energy: -0.912 local terms energy: -229.611500 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -729.909447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.909447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.509447 (E_RNA) where: Base-Base interactions energy: -410.747 where: short stacking energy: -194.230 Base-Backbone interact. energy: -0.817 local terms energy: -213.945725 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -52.099 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -712.476707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.476707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.276707 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -165.223 Base-Backbone interact. energy: 2.025 local terms energy: -208.703779 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1061.506898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.506898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.306898 (E_RNA) where: Base-Base interactions energy: -638.359 where: short stacking energy: -284.092 Base-Backbone interact. energy: -0.654 local terms energy: -307.293184 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -84.420 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1013.517774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.517774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.917774 (E_RNA) where: Base-Base interactions energy: -620.446 where: short stacking energy: -257.965 Base-Backbone interact. energy: -0.289 local terms energy: -281.182702 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -64.898 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -74.244 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1023.130331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.130331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.930331 (E_RNA) where: Base-Base interactions energy: -616.480 where: short stacking energy: -270.091 Base-Backbone interact. energy: -0.846 local terms energy: -290.603999 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -60.214 flat angles C4'-P-C4' energy: -60.048 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -81.116 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -991.899297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.899297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.699297 (E_RNA) where: Base-Base interactions energy: -608.943 where: short stacking energy: -270.905 Base-Backbone interact. energy: -0.750 local terms energy: -267.006532 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -51.729 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -82.397 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -907.806574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.806574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.006574 (E_RNA) where: Base-Base interactions energy: -544.563 where: short stacking energy: -234.277 Base-Backbone interact. energy: -2.493 local terms energy: -250.950034 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -887.898868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.898868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.498868 (E_RNA) where: Base-Base interactions energy: -503.273 where: short stacking energy: -227.664 Base-Backbone interact. energy: -0.897 local terms energy: -270.329200 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -59.171 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -71.443 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -850.532031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.532031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.132031 (E_RNA) where: Base-Base interactions energy: -485.550 where: short stacking energy: -226.408 Base-Backbone interact. energy: 0.900 local terms energy: -252.482486 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -64.022 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -789.646380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.646380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.046380 (E_RNA) where: Base-Base interactions energy: -452.606 where: short stacking energy: -208.861 Base-Backbone interact. energy: 0.641 local terms energy: -226.081797 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -663.524149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.524149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.324149 (E_RNA) where: Base-Base interactions energy: -363.074 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.123 local terms energy: -185.127687 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -718.911624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.911624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.311624 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -170.018 Base-Backbone interact. energy: -1.755 local terms energy: -187.468137 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1057.427877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.427877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.827877 (E_RNA) where: Base-Base interactions energy: -662.058 where: short stacking energy: -300.679 Base-Backbone interact. energy: -1.006 local terms energy: -282.764513 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -88.457 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1044.434964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.434964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.234964 (E_RNA) where: Base-Base interactions energy: -640.206 where: short stacking energy: -280.773 Base-Backbone interact. energy: -2.053 local terms energy: -286.976800 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -64.150 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1018.362958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.362958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.162958 (E_RNA) where: Base-Base interactions energy: -619.810 where: short stacking energy: -266.063 Base-Backbone interact. energy: -1.931 local terms energy: -281.422292 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -61.106 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -88.398 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -965.412868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.412868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.012868 (E_RNA) where: Base-Base interactions energy: -588.020 where: short stacking energy: -236.590 Base-Backbone interact. energy: -2.534 local terms energy: -261.459030 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -73.782 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -904.544998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.544998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.144998 (E_RNA) where: Base-Base interactions energy: -535.332 where: short stacking energy: -246.289 Base-Backbone interact. energy: -2.436 local terms energy: -253.377756 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -76.495 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -872.338165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.338165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.938165 (E_RNA) where: Base-Base interactions energy: -504.402 where: short stacking energy: -224.416 Base-Backbone interact. energy: -0.167 local terms energy: -254.368858 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -66.141 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -852.364929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.364929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.764929 (E_RNA) where: Base-Base interactions energy: -498.253 where: short stacking energy: -196.620 Base-Backbone interact. energy: -1.529 local terms energy: -240.982936 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -58.653 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -810.588726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.588726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.388726 (E_RNA) where: Base-Base interactions energy: -459.886 where: short stacking energy: -210.036 Base-Backbone interact. energy: 2.114 local terms energy: -237.616103 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -58.250 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -671.621762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.621762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.421762 (E_RNA) where: Base-Base interactions energy: -368.373 where: short stacking energy: -152.830 Base-Backbone interact. energy: -0.816 local terms energy: -187.233064 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -724.508969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.508969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.508969 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -168.650 Base-Backbone interact. energy: -2.429 local terms energy: -198.872696 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1037.178812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.178812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.778812 (E_RNA) where: Base-Base interactions energy: -627.115 where: short stacking energy: -285.221 Base-Backbone interact. energy: -1.101 local terms energy: -295.563067 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -59.586 flat angles C4'-P-C4' energy: -63.886 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -86.699 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1048.865357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.865357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.665357 (E_RNA) where: Base-Base interactions energy: -623.224 where: short stacking energy: -280.635 Base-Backbone interact. energy: -1.458 local terms energy: -308.982982 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -56.020 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -84.992 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1019.044855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.044855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.244855 (E_RNA) where: Base-Base interactions energy: -611.548 where: short stacking energy: -274.516 Base-Backbone interact. energy: -1.446 local terms energy: -296.250477 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -60.929 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -80.870 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1026.711262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.711262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.311262 (E_RNA) where: Base-Base interactions energy: -628.072 where: short stacking energy: -262.941 Base-Backbone interact. energy: -3.487 local terms energy: -281.752541 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -86.813 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -898.932164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.932164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.732164 (E_RNA) where: Base-Base interactions energy: -532.973 where: short stacking energy: -251.817 Base-Backbone interact. energy: -0.139 local terms energy: -250.620207 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -861.214201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.214201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.614201 (E_RNA) where: Base-Base interactions energy: -493.037 where: short stacking energy: -218.785 Base-Backbone interact. energy: -0.477 local terms energy: -256.099825 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -55.224 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -849.796136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.796136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.596136 (E_RNA) where: Base-Base interactions energy: -488.698 where: short stacking energy: -224.562 Base-Backbone interact. energy: -0.125 local terms energy: -245.773386 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -812.657781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.657781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.457781 (E_RNA) where: Base-Base interactions energy: -472.475 where: short stacking energy: -221.260 Base-Backbone interact. energy: -1.101 local terms energy: -223.881623 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -57.004 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -732.174916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.174916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.774916 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -184.999 Base-Backbone interact. energy: -2.282 local terms energy: -192.189875 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -688.628875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.628875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.828875 (E_RNA) where: Base-Base interactions energy: -399.582 where: short stacking energy: -186.439 Base-Backbone interact. energy: -1.058 local terms energy: -178.188456 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1046.520062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.520062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.320062 (E_RNA) where: Base-Base interactions energy: -651.073 where: short stacking energy: -286.747 Base-Backbone interact. energy: -2.307 local terms energy: -277.940157 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -81.566 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1032.293249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.293249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.093249 (E_RNA) where: Base-Base interactions energy: -625.774 where: short stacking energy: -281.624 Base-Backbone interact. energy: -0.368 local terms energy: -290.951084 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -82.658 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1028.603375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.603375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.003375 (E_RNA) where: Base-Base interactions energy: -633.255 where: short stacking energy: -287.338 Base-Backbone interact. energy: -0.204 local terms energy: -283.543774 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -86.526 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1020.951011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.951011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.551011 (E_RNA) where: Base-Base interactions energy: -632.592 where: short stacking energy: -276.723 Base-Backbone interact. energy: -3.167 local terms energy: -271.791832 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -51.911 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -79.294 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -873.177022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.177022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.577022 (E_RNA) where: Base-Base interactions energy: -521.309 where: short stacking energy: -242.409 Base-Backbone interact. energy: 0.454 local terms energy: -240.722358 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -55.025 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -875.016784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.016784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.616784 (E_RNA) where: Base-Base interactions energy: -511.481 where: short stacking energy: -203.819 Base-Backbone interact. energy: -0.824 local terms energy: -249.311744 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -833.186693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.186693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.786693 (E_RNA) where: Base-Base interactions energy: -475.054 where: short stacking energy: -218.081 Base-Backbone interact. energy: 1.148 local terms energy: -245.880751 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -57.991 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -750.165048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.165048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.365048 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -184.390 Base-Backbone interact. energy: -1.258 local terms energy: -232.915112 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -708.517919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.517919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.317919 (E_RNA) where: Base-Base interactions energy: -379.795 where: short stacking energy: -165.413 Base-Backbone interact. energy: -1.170 local terms energy: -212.352836 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -731.198632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.198632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.598632 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -182.362 Base-Backbone interact. energy: -0.310 local terms energy: -214.179993 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1046.943773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.943773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.543773 (E_RNA) where: Base-Base interactions energy: -636.798 where: short stacking energy: -292.881 Base-Backbone interact. energy: -0.066 local terms energy: -296.680527 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -62.798 flat angles P-C4'-P energy: -43.472 tors. eta vs tors. theta energy: -80.919 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1030.364920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.364920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.764920 (E_RNA) where: Base-Base interactions energy: -624.460 where: short stacking energy: -284.126 Base-Backbone interact. energy: -1.451 local terms energy: -292.853809 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -49.548 tors. eta vs tors. theta energy: -79.669 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1033.507385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.507385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.307385 (E_RNA) where: Base-Base interactions energy: -625.275 where: short stacking energy: -279.133 Base-Backbone interact. energy: 0.974 local terms energy: -294.006069 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -86.142 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1008.659769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.659769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.059769 (E_RNA) where: Base-Base interactions energy: -634.041 where: short stacking energy: -273.277 Base-Backbone interact. energy: -2.239 local terms energy: -260.779239 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -73.686 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -864.640368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.640368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.440368 (E_RNA) where: Base-Base interactions energy: -499.447 where: short stacking energy: -231.493 Base-Backbone interact. energy: 0.150 local terms energy: -250.142798 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -63.575 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -897.674001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.674001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.674001 (E_RNA) where: Base-Base interactions energy: -523.891 where: short stacking energy: -232.505 Base-Backbone interact. energy: -1.230 local terms energy: -264.552258 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -67.934 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -828.933322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.933322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.333322 (E_RNA) where: Base-Base interactions energy: -471.061 where: short stacking energy: -204.492 Base-Backbone interact. energy: -2.115 local terms energy: -244.157973 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -49.396 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -751.253228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.253228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.853228 (E_RNA) where: Base-Base interactions energy: -420.899 where: short stacking energy: -199.106 Base-Backbone interact. energy: -0.630 local terms energy: -216.323447 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -676.785042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.785042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.385042 (E_RNA) where: Base-Base interactions energy: -366.597 where: short stacking energy: -167.403 Base-Backbone interact. energy: 1.086 local terms energy: -197.873842 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -750.787836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.787836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.987836 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -203.520 Base-Backbone interact. energy: 0.269 local terms energy: -221.152669 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1031.270318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.270318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.870318 (E_RNA) where: Base-Base interactions energy: -631.329 where: short stacking energy: -280.458 Base-Backbone interact. energy: -1.573 local terms energy: -284.968186 where: bonds (distance) C4'-P energy: -57.535 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -75.485 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1058.239889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.239889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.839889 (E_RNA) where: Base-Base interactions energy: -652.151 where: short stacking energy: -280.031 Base-Backbone interact. energy: -0.818 local terms energy: -291.871113 where: bonds (distance) C4'-P energy: -55.997 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -83.364 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1014.822289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.822289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.422289 (E_RNA) where: Base-Base interactions energy: -613.052 where: short stacking energy: -265.612 Base-Backbone interact. energy: -1.197 local terms energy: -287.173531 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -80.636 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1013.110044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.110044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.710044 (E_RNA) where: Base-Base interactions energy: -622.848 where: short stacking energy: -246.955 Base-Backbone interact. energy: -2.571 local terms energy: -274.290542 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -74.774 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -892.725631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.725631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.325631 (E_RNA) where: Base-Base interactions energy: -525.717 where: short stacking energy: -255.709 Base-Backbone interact. energy: -0.342 local terms energy: -253.266838 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -929.278811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.278811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.078811 (E_RNA) where: Base-Base interactions energy: -543.554 where: short stacking energy: -229.701 Base-Backbone interact. energy: -0.297 local terms energy: -270.227718 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -65.529 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -835.519877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.519877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.319877 (E_RNA) where: Base-Base interactions energy: -487.706 where: short stacking energy: -215.756 Base-Backbone interact. energy: 0.601 local terms energy: -233.214125 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -55.665 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -799.568408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.568408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.168408 (E_RNA) where: Base-Base interactions energy: -451.863 where: short stacking energy: -214.603 Base-Backbone interact. energy: -0.492 local terms energy: -233.812841 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -59.645 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -668.593453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.593453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.993453 (E_RNA) where: Base-Base interactions energy: -354.387 where: short stacking energy: -149.735 Base-Backbone interact. energy: -1.570 local terms energy: -201.036370 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -763.570416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.570416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.170416 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -185.126 Base-Backbone interact. energy: -0.786 local terms energy: -229.220362 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1069.725418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.725418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.525418 (E_RNA) where: Base-Base interactions energy: -660.628 where: short stacking energy: -302.623 Base-Backbone interact. energy: -0.160 local terms energy: -293.737335 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -65.271 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -87.625 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1018.036278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.036278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.836278 (E_RNA) where: Base-Base interactions energy: -619.951 where: short stacking energy: -276.234 Base-Backbone interact. energy: -0.402 local terms energy: -282.483032 where: bonds (distance) C4'-P energy: -56.020 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -42.278 tors. eta vs tors. theta energy: -78.033 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1031.197744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.197744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.797744 (E_RNA) where: Base-Base interactions energy: -635.659 where: short stacking energy: -284.840 Base-Backbone interact. energy: -1.069 local terms energy: -281.069389 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -60.383 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -81.418 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -999.358267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.358267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.958267 (E_RNA) where: Base-Base interactions energy: -605.269 where: short stacking energy: -257.562 Base-Backbone interact. energy: -0.114 local terms energy: -280.575501 where: bonds (distance) C4'-P energy: -55.309 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -65.154 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -923.380083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.380083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.180083 (E_RNA) where: Base-Base interactions energy: -556.988 where: short stacking energy: -236.421 Base-Backbone interact. energy: -1.227 local terms energy: -249.965375 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -70.072 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -867.381390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.381390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.181390 (E_RNA) where: Base-Base interactions energy: -507.255 where: short stacking energy: -232.434 Base-Backbone interact. energy: -0.560 local terms energy: -244.366462 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -797.497451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.497451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.097451 (E_RNA) where: Base-Base interactions energy: -456.303 where: short stacking energy: -202.053 Base-Backbone interact. energy: 5.129 local terms energy: -232.923270 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -790.772262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.772262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.172262 (E_RNA) where: Base-Base interactions energy: -459.339 where: short stacking energy: -200.297 Base-Backbone interact. energy: 1.933 local terms energy: -221.766482 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -741.100438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.100438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.500438 (E_RNA) where: Base-Base interactions energy: -427.880 where: short stacking energy: -181.711 Base-Backbone interact. energy: 2.299 local terms energy: -203.919342 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -57.486 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -702.717815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.717815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317815 (E_RNA) where: Base-Base interactions energy: -366.005 where: short stacking energy: -159.536 Base-Backbone interact. energy: -1.171 local terms energy: -222.141113 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1071.195670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.195670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.795670 (E_RNA) where: Base-Base interactions energy: -638.126 where: short stacking energy: -282.722 Base-Backbone interact. energy: -1.125 local terms energy: -318.544246 where: bonds (distance) C4'-P energy: -58.437 bonds (distance) P-C4' energy: -58.803 flat angles C4'-P-C4' energy: -64.607 flat angles P-C4'-P energy: -46.197 tors. eta vs tors. theta energy: -90.500 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1029.501983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.501983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.301983 (E_RNA) where: Base-Base interactions energy: -608.878 where: short stacking energy: -261.617 Base-Backbone interact. energy: -2.134 local terms energy: -303.290662 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -66.806 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -82.807 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1011.711928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.711928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.311928 (E_RNA) where: Base-Base interactions energy: -602.616 where: short stacking energy: -259.161 Base-Backbone interact. energy: 0.086 local terms energy: -295.781807 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -67.458 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -80.076 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1004.980838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.980838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.780838 (E_RNA) where: Base-Base interactions energy: -624.133 where: short stacking energy: -265.418 Base-Backbone interact. energy: -1.614 local terms energy: -264.033800 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -62.516 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -72.230 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -932.573981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.573981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.173981 (E_RNA) where: Base-Base interactions energy: -558.449 where: short stacking energy: -247.200 Base-Backbone interact. energy: 0.370 local terms energy: -261.094854 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -61.862 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -74.735 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -874.341129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.341129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.341129 (E_RNA) where: Base-Base interactions energy: -503.949 where: short stacking energy: -235.733 Base-Backbone interact. energy: -0.226 local terms energy: -262.166330 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -72.343 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -825.348504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.348504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.548504 (E_RNA) where: Base-Base interactions energy: -483.761 where: short stacking energy: -228.747 Base-Backbone interact. energy: -0.724 local terms energy: -231.063262 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -801.970200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.970200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.570200 (E_RNA) where: Base-Base interactions energy: -463.894 where: short stacking energy: -222.838 Base-Backbone interact. energy: -0.463 local terms energy: -224.213138 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -60.179 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -751.857770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.857770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.457770 (E_RNA) where: Base-Base interactions energy: -408.782 where: short stacking energy: -180.781 Base-Backbone interact. energy: 0.247 local terms energy: -229.922581 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -55.276 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -658.414302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.414302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.014302 (E_RNA) where: Base-Base interactions energy: -336.691 where: short stacking energy: -144.730 Base-Backbone interact. energy: -1.083 local terms energy: -207.240452 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1069.913867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.913867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.713867 (E_RNA) where: Base-Base interactions energy: -654.590 where: short stacking energy: -297.305 Base-Backbone interact. energy: -0.541 local terms energy: -299.582871 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -67.444 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -90.049 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1016.794627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.794627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.594627 (E_RNA) where: Base-Base interactions energy: -606.455 where: short stacking energy: -264.947 Base-Backbone interact. energy: -1.983 local terms energy: -293.156484 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -77.452 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1012.991821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.991821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.591821 (E_RNA) where: Base-Base interactions energy: -611.361 where: short stacking energy: -258.766 Base-Backbone interact. energy: 0.098 local terms energy: -288.329132 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -61.247 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -79.986 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -982.935848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.935848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.735848 (E_RNA) where: Base-Base interactions energy: -601.586 where: short stacking energy: -270.809 Base-Backbone interact. energy: -3.267 local terms energy: -262.882785 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -75.345 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -923.280771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.280771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.280771 (E_RNA) where: Base-Base interactions energy: -562.722 where: short stacking energy: -261.845 Base-Backbone interact. energy: -0.815 local terms energy: -251.744037 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -72.282 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -848.944585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.944585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.744585 (E_RNA) where: Base-Base interactions energy: -495.640 where: short stacking energy: -222.360 Base-Backbone interact. energy: -0.993 local terms energy: -237.111004 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -70.083 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -831.424794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.424794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.024794 (E_RNA) where: Base-Base interactions energy: -468.854 where: short stacking energy: -209.992 Base-Backbone interact. energy: -2.396 local terms energy: -246.774958 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -57.882 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -779.982064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.982064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.582064 (E_RNA) where: Base-Base interactions energy: -446.782 where: short stacking energy: -188.187 Base-Backbone interact. energy: 0.974 local terms energy: -220.773802 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -727.000236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.000236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.400236 (E_RNA) where: Base-Base interactions energy: -407.766 where: short stacking energy: -172.561 Base-Backbone interact. energy: 1.245 local terms energy: -208.879556 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -653.486301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.486301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.486301 (E_RNA) where: Base-Base interactions energy: -349.765 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.571 local terms energy: -195.150585 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1067.306062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.306062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.106062 (E_RNA) where: Base-Base interactions energy: -644.125 where: short stacking energy: -297.924 Base-Backbone interact. energy: -1.827 local terms energy: -306.153946 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -67.697 flat angles P-C4'-P energy: -48.575 tors. eta vs tors. theta energy: -84.877 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1031.378618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.378618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.178618 (E_RNA) where: Base-Base interactions energy: -626.687 where: short stacking energy: -269.148 Base-Backbone interact. energy: -1.287 local terms energy: -288.205282 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -65.033 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -80.839 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1031.072108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.072108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.672108 (E_RNA) where: Base-Base interactions energy: -627.959 where: short stacking energy: -278.217 Base-Backbone interact. energy: -0.830 local terms energy: -288.882713 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -81.925 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1009.784700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.784700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.384700 (E_RNA) where: Base-Base interactions energy: -628.041 where: short stacking energy: -269.053 Base-Backbone interact. energy: -2.362 local terms energy: -265.981555 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -56.857 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -894.253183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.253183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.853183 (E_RNA) where: Base-Base interactions energy: -528.236 where: short stacking energy: -217.089 Base-Backbone interact. energy: 0.151 local terms energy: -252.767325 where: bonds (distance) C4'-P energy: -60.930 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -900.770448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.770448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.770448 (E_RNA) where: Base-Base interactions energy: -523.205 where: short stacking energy: -226.670 Base-Backbone interact. energy: -0.852 local terms energy: -268.713980 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -67.442 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -832.321181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.321181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.921181 (E_RNA) where: Base-Base interactions energy: -474.292 where: short stacking energy: -205.609 Base-Backbone interact. energy: 1.757 local terms energy: -246.385756 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -744.099642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.099642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.899642 (E_RNA) where: Base-Base interactions energy: -411.906 where: short stacking energy: -182.908 Base-Backbone interact. energy: 0.215 local terms energy: -217.208759 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -780.587435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.587435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.987435 (E_RNA) where: Base-Base interactions energy: -432.423 where: short stacking energy: -188.463 Base-Backbone interact. energy: -0.200 local terms energy: -236.363974 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -51.919 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -53.768 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -662.916564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.916564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.916564 (E_RNA) where: Base-Base interactions energy: -359.235 where: short stacking energy: -166.673 Base-Backbone interact. energy: 0.660 local terms energy: -196.341752 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1049.478044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.478044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.078044 (E_RNA) where: Base-Base interactions energy: -639.487 where: short stacking energy: -277.597 Base-Backbone interact. energy: -1.050 local terms energy: -295.540371 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -79.143 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1036.563001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.563001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.763001 (E_RNA) where: Base-Base interactions energy: -632.271 where: short stacking energy: -274.532 Base-Backbone interact. energy: -0.463 local terms energy: -294.028965 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -84.296 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1021.190787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.190787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.790787 (E_RNA) where: Base-Base interactions energy: -621.343 where: short stacking energy: -251.687 Base-Backbone interact. energy: -1.353 local terms energy: -285.094171 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -83.596 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -989.997305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.997305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.597305 (E_RNA) where: Base-Base interactions energy: -602.138 where: short stacking energy: -274.142 Base-Backbone interact. energy: -1.173 local terms energy: -273.286612 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -78.920 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -901.045770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.045770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.445770 (E_RNA) where: Base-Base interactions energy: -536.865 where: short stacking energy: -221.724 Base-Backbone interact. energy: -1.380 local terms energy: -251.201454 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -867.603163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.603163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.203163 (E_RNA) where: Base-Base interactions energy: -488.218 where: short stacking energy: -215.209 Base-Backbone interact. energy: -2.188 local terms energy: -263.796850 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -66.125 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -804.522377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.522377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.722377 (E_RNA) where: Base-Base interactions energy: -459.756 where: short stacking energy: -215.377 Base-Backbone interact. energy: -0.279 local terms energy: -234.687379 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -38.009 tors. eta vs tors. theta energy: -58.980 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -747.378894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.378894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.978894 (E_RNA) where: Base-Base interactions energy: -394.334 where: short stacking energy: -163.178 Base-Backbone interact. energy: -2.584 local terms energy: -237.061127 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -765.252349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.252349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.052349 (E_RNA) where: Base-Base interactions energy: -403.500 where: short stacking energy: -180.580 Base-Backbone interact. energy: -1.323 local terms energy: -245.229104 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -61.062 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -52.577 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -665.021516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.021516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.421516 (E_RNA) where: Base-Base interactions energy: -365.751 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.448 local terms energy: -187.222460 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1063.215746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.215746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.015746 (E_RNA) where: Base-Base interactions energy: -632.835 where: short stacking energy: -291.892 Base-Backbone interact. energy: -1.984 local terms energy: -313.196553 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -47.969 tors. eta vs tors. theta energy: -89.273 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1050.364861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.364861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.164861 (E_RNA) where: Base-Base interactions energy: -636.766 where: short stacking energy: -274.193 Base-Backbone interact. energy: -0.070 local terms energy: -298.329012 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -63.232 flat angles P-C4'-P energy: -49.498 tors. eta vs tors. theta energy: -84.843 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1036.915161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.915161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.515161 (E_RNA) where: Base-Base interactions energy: -627.760 where: short stacking energy: -280.376 Base-Backbone interact. energy: -2.173 local terms energy: -293.582104 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -47.614 tors. eta vs tors. theta energy: -83.310 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -990.637745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.637745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.837745 (E_RNA) where: Base-Base interactions energy: -585.607 where: short stacking energy: -272.364 Base-Backbone interact. energy: 0.167 local terms energy: -295.397989 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -65.421 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -84.416 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -883.227630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.227630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.827630 (E_RNA) where: Base-Base interactions energy: -517.681 where: short stacking energy: -226.665 Base-Backbone interact. energy: 1.133 local terms energy: -253.280090 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -39.795 tors. eta vs tors. theta energy: -58.298 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -885.264538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.264538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.664538 (E_RNA) where: Base-Base interactions energy: -515.083 where: short stacking energy: -227.641 Base-Backbone interact. energy: -1.481 local terms energy: -257.099912 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -42.165 tors. eta vs tors. theta energy: -68.131 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -789.806579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.806579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.606579 (E_RNA) where: Base-Base interactions energy: -432.534 where: short stacking energy: -183.763 Base-Backbone interact. energy: -0.464 local terms energy: -241.608918 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -55.189 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -780.274306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.274306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.874306 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -201.624 Base-Backbone interact. energy: -0.371 local terms energy: -233.539519 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -742.423374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.423374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.623374 (E_RNA) where: Base-Base interactions energy: -411.755 where: short stacking energy: -183.031 Base-Backbone interact. energy: 0.969 local terms energy: -221.838276 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -53.991 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -688.617875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.617875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.417875 (E_RNA) where: Base-Base interactions energy: -373.202 where: short stacking energy: -160.675 Base-Backbone interact. energy: -1.371 local terms energy: -198.844322 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1074.842884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.842884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.442884 (E_RNA) where: Base-Base interactions energy: -656.238 where: short stacking energy: -282.576 Base-Backbone interact. energy: -0.869 local terms energy: -304.336344 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -60.633 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -87.612 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1045.452181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.452181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.252181 (E_RNA) where: Base-Base interactions energy: -640.522 where: short stacking energy: -292.211 Base-Backbone interact. energy: -1.209 local terms energy: -288.521037 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -91.659 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1037.011523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.011523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.411523 (E_RNA) where: Base-Base interactions energy: -650.649 where: short stacking energy: -277.001 Base-Backbone interact. energy: 1.695 local terms energy: -276.457495 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -62.420 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -77.278 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -984.713507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.713507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.113507 (E_RNA) where: Base-Base interactions energy: -594.245 where: short stacking energy: -272.017 Base-Backbone interact. energy: -2.171 local terms energy: -276.696943 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -82.689 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -888.386627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.386627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.786627 (E_RNA) where: Base-Base interactions energy: -524.700 where: short stacking energy: -233.738 Base-Backbone interact. energy: -0.635 local terms energy: -251.451484 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -59.479 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -841.966233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.966233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.766233 (E_RNA) where: Base-Base interactions energy: -502.359 where: short stacking energy: -230.752 Base-Backbone interact. energy: -1.386 local terms energy: -223.020363 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -63.852 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -786.858347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.858347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.458347 (E_RNA) where: Base-Base interactions energy: -448.861 where: short stacking energy: -191.958 Base-Backbone interact. energy: -0.666 local terms energy: -223.931674 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -759.499359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.499359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.099359 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -178.797 Base-Backbone interact. energy: -0.925 local terms energy: -214.191500 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -697.857206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.857206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457206 (E_RNA) where: Base-Base interactions energy: -370.425 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.724 local terms energy: -213.307954 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -693.373289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.373289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.173289 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -177.243 Base-Backbone interact. energy: -1.091 local terms energy: -199.803046 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1071.421179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.421179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.821179 (E_RNA) where: Base-Base interactions energy: -654.573 where: short stacking energy: -296.940 Base-Backbone interact. energy: -0.980 local terms energy: -304.267648 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -63.849 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -95.246 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1020.338407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.338407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.738407 (E_RNA) where: Base-Base interactions energy: -615.149 where: short stacking energy: -276.918 Base-Backbone interact. energy: -1.510 local terms energy: -292.080008 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -64.343 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -84.199 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1030.486266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.486266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.086266 (E_RNA) where: Base-Base interactions energy: -636.677 where: short stacking energy: -268.506 Base-Backbone interact. energy: -1.048 local terms energy: -279.360872 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -60.818 flat angles P-C4'-P energy: -39.579 tors. eta vs tors. theta energy: -79.963 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -967.251093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.251093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.651093 (E_RNA) where: Base-Base interactions energy: -579.655 where: short stacking energy: -264.688 Base-Backbone interact. energy: -0.708 local terms energy: -275.288963 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -73.640 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -883.809394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.809394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.609394 (E_RNA) where: Base-Base interactions energy: -520.306 where: short stacking energy: -228.319 Base-Backbone interact. energy: -2.428 local terms energy: -245.875952 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -793.608023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.608023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.408023 (E_RNA) where: Base-Base interactions energy: -454.471 where: short stacking energy: -215.698 Base-Backbone interact. energy: 1.697 local terms energy: -225.633929 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -53.948 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -844.670535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.670535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.270535 (E_RNA) where: Base-Base interactions energy: -475.222 where: short stacking energy: -223.628 Base-Backbone interact. energy: -0.853 local terms energy: -255.195733 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -759.563737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.563737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.963737 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -180.410 Base-Backbone interact. energy: -0.369 local terms energy: -233.847691 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -684.773979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.773979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.573979 (E_RNA) where: Base-Base interactions energy: -365.673 where: short stacking energy: -158.763 Base-Backbone interact. energy: -1.550 local terms energy: -202.350680 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -735.558228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.558228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.758228 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -185.641 Base-Backbone interact. energy: 11.150 local terms energy: -212.804829 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1071.898935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.898935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.498935 (E_RNA) where: Base-Base interactions energy: -642.174 where: short stacking energy: -284.472 Base-Backbone interact. energy: -0.737 local terms energy: -315.588488 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -91.344 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1046.496795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.496795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.096795 (E_RNA) where: Base-Base interactions energy: -643.370 where: short stacking energy: -286.311 Base-Backbone interact. energy: -1.973 local terms energy: -287.753056 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -88.863 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1030.190522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.190522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.790522 (E_RNA) where: Base-Base interactions energy: -612.693 where: short stacking energy: -266.292 Base-Backbone interact. energy: -0.672 local terms energy: -303.425122 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -66.027 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -86.554 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -987.895535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.895535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.495535 (E_RNA) where: Base-Base interactions energy: -586.126 where: short stacking energy: -244.772 Base-Backbone interact. energy: -2.027 local terms energy: -286.342361 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -53.583 flat angles C4'-P-C4' energy: -62.086 flat angles P-C4'-P energy: -39.567 tors. eta vs tors. theta energy: -78.624 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -908.036295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.036295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.636295 (E_RNA) where: Base-Base interactions energy: -549.772 where: short stacking energy: -231.089 Base-Backbone interact. energy: -1.513 local terms energy: -243.350873 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -63.311 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -807.410839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.410839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.210839 (E_RNA) where: Base-Base interactions energy: -452.164 where: short stacking energy: -219.089 Base-Backbone interact. energy: 1.864 local terms energy: -241.910908 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -62.253 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -813.772398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.772398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.572398 (E_RNA) where: Base-Base interactions energy: -455.203 where: short stacking energy: -201.251 Base-Backbone interact. energy: -1.828 local terms energy: -241.542214 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -61.761 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -59.781 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -775.038396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.038396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.638396 (E_RNA) where: Base-Base interactions energy: -451.893 where: short stacking energy: -189.028 Base-Backbone interact. energy: -2.742 local terms energy: -207.003621 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -697.054731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.054731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.854731 (E_RNA) where: Base-Base interactions energy: -370.373 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.898 local terms energy: -210.583845 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -692.768100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.768100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.368100 (E_RNA) where: Base-Base interactions energy: -403.855 where: short stacking energy: -167.120 Base-Backbone interact. energy: 0.877 local terms energy: -185.390135 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1041.983739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.983739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.383739 (E_RNA) where: Base-Base interactions energy: -624.206 where: short stacking energy: -276.974 Base-Backbone interact. energy: -0.385 local terms energy: -305.792310 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -64.319 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -88.409 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1054.310535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.310535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.110535 (E_RNA) where: Base-Base interactions energy: -647.723 where: short stacking energy: -285.394 Base-Backbone interact. energy: -1.115 local terms energy: -290.272602 where: bonds (distance) C4'-P energy: -55.149 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -60.731 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -77.152 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1030.190156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.190156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.590156 (E_RNA) where: Base-Base interactions energy: -626.394 where: short stacking energy: -272.415 Base-Backbone interact. energy: 0.824 local terms energy: -293.019784 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -66.995 flat angles P-C4'-P energy: -48.314 tors. eta vs tors. theta energy: -82.664 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -991.311579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.311579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.511579 (E_RNA) where: Base-Base interactions energy: -612.464 where: short stacking energy: -264.302 Base-Backbone interact. energy: -0.803 local terms energy: -268.244681 where: bonds (distance) C4'-P energy: -47.845 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -927.093273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.093273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.493273 (E_RNA) where: Base-Base interactions energy: -554.089 where: short stacking energy: -254.135 Base-Backbone interact. energy: -0.292 local terms energy: -261.111626 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -61.255 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -75.732 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -848.756628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.756628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.356628 (E_RNA) where: Base-Base interactions energy: -474.626 where: short stacking energy: -219.291 Base-Backbone interact. energy: -1.528 local terms energy: -259.203422 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -62.798 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -66.368 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -789.381323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.381323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.781323 (E_RNA) where: Base-Base interactions energy: -458.771 where: short stacking energy: -212.577 Base-Backbone interact. energy: -1.155 local terms energy: -217.856076 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -829.190336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.190336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.790336 (E_RNA) where: Base-Base interactions energy: -499.526 where: short stacking energy: -214.678 Base-Backbone interact. energy: -0.632 local terms energy: -224.632506 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -726.628726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.628726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.228726 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -193.278 Base-Backbone interact. energy: -0.824 local terms energy: -202.100330 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -42.694 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -677.129118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.129118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.729118 (E_RNA) where: Base-Base interactions energy: -394.210 where: short stacking energy: -177.259 Base-Backbone interact. energy: -0.717 local terms energy: -168.802155 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1072.369697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.369697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.769697 (E_RNA) where: Base-Base interactions energy: -658.551 where: short stacking energy: -287.784 Base-Backbone interact. energy: -1.638 local terms energy: -300.581397 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -61.976 flat angles P-C4'-P energy: -45.490 tors. eta vs tors. theta energy: -83.996 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1029.938672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.938672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.538672 (E_RNA) where: Base-Base interactions energy: -613.836 where: short stacking energy: -281.907 Base-Backbone interact. energy: -0.175 local terms energy: -302.526956 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -47.023 tors. eta vs tors. theta energy: -84.931 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1023.117886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.117886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.917886 (E_RNA) where: Base-Base interactions energy: -614.817 where: short stacking energy: -271.671 Base-Backbone interact. energy: -2.373 local terms energy: -290.727846 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -48.056 tors. eta vs tors. theta energy: -79.828 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -977.720941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.720941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.320941 (E_RNA) where: Base-Base interactions energy: -593.666 where: short stacking energy: -251.423 Base-Backbone interact. energy: 1.304 local terms energy: -271.958334 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -71.921 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -915.722361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.722361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.122361 (E_RNA) where: Base-Base interactions energy: -542.067 where: short stacking energy: -235.004 Base-Backbone interact. energy: 1.953 local terms energy: -264.008310 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -70.152 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -828.108027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.108027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.308027 (E_RNA) where: Base-Base interactions energy: -489.627 where: short stacking energy: -231.304 Base-Backbone interact. energy: -0.772 local terms energy: -227.908519 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -65.344 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -810.289304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.289304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.889304 (E_RNA) where: Base-Base interactions energy: -466.390 where: short stacking energy: -208.932 Base-Backbone interact. energy: -0.376 local terms energy: -230.123240 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -813.437324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.437324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.237324 (E_RNA) where: Base-Base interactions energy: -465.788 where: short stacking energy: -218.679 Base-Backbone interact. energy: -1.325 local terms energy: -231.124337 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -698.165314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.165314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.565314 (E_RNA) where: Base-Base interactions energy: -376.224 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.480 local terms energy: -209.861128 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -716.187518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.187518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.587518 (E_RNA) where: Base-Base interactions energy: -415.709 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.484 local terms energy: -188.393546 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1062.921320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.921320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.721320 (E_RNA) where: Base-Base interactions energy: -654.130 where: short stacking energy: -287.906 Base-Backbone interact. energy: -1.740 local terms energy: -291.851682 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -45.528 tors. eta vs tors. theta energy: -76.925 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1034.485535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.485535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.285535 (E_RNA) where: Base-Base interactions energy: -630.790 where: short stacking energy: -281.205 Base-Backbone interact. energy: -0.877 local terms energy: -287.618947 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -86.062 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1012.744500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.744500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.344500 (E_RNA) where: Base-Base interactions energy: -622.802 where: short stacking energy: -272.659 Base-Backbone interact. energy: -0.767 local terms energy: -275.775961 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -77.357 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -983.654559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.654559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.454559 (E_RNA) where: Base-Base interactions energy: -608.201 where: short stacking energy: -261.526 Base-Backbone interact. energy: -2.115 local terms energy: -258.138338 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -78.599 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -910.344289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.344289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.144289 (E_RNA) where: Base-Base interactions energy: -519.715 where: short stacking energy: -240.399 Base-Backbone interact. energy: -1.022 local terms energy: -274.407648 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -67.335 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -854.881601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.881601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.281601 (E_RNA) where: Base-Base interactions energy: -479.513 where: short stacking energy: -244.858 Base-Backbone interact. energy: -0.744 local terms energy: -263.024653 where: bonds (distance) C4'-P energy: -58.721 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -70.981 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -813.333174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.333174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.933174 (E_RNA) where: Base-Base interactions energy: -464.449 where: short stacking energy: -215.359 Base-Backbone interact. energy: -1.100 local terms energy: -234.384859 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -59.827 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -723.900091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.900091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.700091 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -179.120 Base-Backbone interact. energy: 1.927 local terms energy: -203.123791 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -762.594827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.594827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.994827 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -184.999 Base-Backbone interact. energy: -0.513 local terms energy: -227.825479 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -706.620737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.620737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.220737 (E_RNA) where: Base-Base interactions energy: -405.951 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.469 local terms energy: -186.801162 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1058.810001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.810001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.610001 (E_RNA) where: Base-Base interactions energy: -648.604 where: short stacking energy: -273.319 Base-Backbone interact. energy: -1.440 local terms energy: -293.566687 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -61.281 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -80.908 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1036.232087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.232087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.032087 (E_RNA) where: Base-Base interactions energy: -621.455 where: short stacking energy: -277.183 Base-Backbone interact. energy: -1.682 local terms energy: -297.894789 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -56.124 flat angles C4'-P-C4' energy: -63.697 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -84.144 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1016.076145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.076145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.876145 (E_RNA) where: Base-Base interactions energy: -620.136 where: short stacking energy: -271.471 Base-Backbone interact. energy: 2.714 local terms energy: -283.453642 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -81.097 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -980.418073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.418073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.018073 (E_RNA) where: Base-Base interactions energy: -599.826 where: short stacking energy: -257.257 Base-Backbone interact. energy: -3.119 local terms energy: -264.073543 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -75.758 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -919.782887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.782887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.582887 (E_RNA) where: Base-Base interactions energy: -546.607 where: short stacking energy: -245.556 Base-Backbone interact. energy: -1.016 local terms energy: -256.959556 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -73.419 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -845.448630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.448630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.048630 (E_RNA) where: Base-Base interactions energy: -470.823 where: short stacking energy: -219.917 Base-Backbone interact. energy: -0.462 local terms energy: -260.763944 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -804.350313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.350313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.150313 (E_RNA) where: Base-Base interactions energy: -449.350 where: short stacking energy: -207.917 Base-Backbone interact. energy: -1.248 local terms energy: -238.552135 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -758.557849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.557849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.357849 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -188.368 Base-Backbone interact. energy: -0.387 local terms energy: -236.334141 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -794.932443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.932443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.732443 (E_RNA) where: Base-Base interactions energy: -482.338 where: short stacking energy: -207.976 Base-Backbone interact. energy: -0.839 local terms energy: -196.555267 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -698.918704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.918704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318704 (E_RNA) where: Base-Base interactions energy: -386.272 where: short stacking energy: -174.886 Base-Backbone interact. energy: 0.636 local terms energy: -201.682096 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -50.451 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1065.452543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.452543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.252543 (E_RNA) where: Base-Base interactions energy: -646.998 where: short stacking energy: -274.550 Base-Backbone interact. energy: -0.100 local terms energy: -303.154515 where: bonds (distance) C4'-P energy: -56.807 bonds (distance) P-C4' energy: -58.187 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -85.511 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1039.516673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.516673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.316673 (E_RNA) where: Base-Base interactions energy: -639.463 where: short stacking energy: -280.607 Base-Backbone interact. energy: 0.665 local terms energy: -285.518171 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -59.996 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -79.420 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1031.546177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.546177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.146177 (E_RNA) where: Base-Base interactions energy: -621.630 where: short stacking energy: -278.548 Base-Backbone interact. energy: 2.539 local terms energy: -299.055103 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -80.568 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -975.094436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.094436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.894436 (E_RNA) where: Base-Base interactions energy: -577.658 where: short stacking energy: -247.350 Base-Backbone interact. energy: -1.936 local terms energy: -280.299978 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -56.704 flat angles C4'-P-C4' energy: -64.078 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -923.539859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.539859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.139859 (E_RNA) where: Base-Base interactions energy: -545.739 where: short stacking energy: -238.795 Base-Backbone interact. energy: -0.763 local terms energy: -263.637770 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -62.096 flat angles C4'-P-C4' energy: -62.915 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -65.032 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -826.224526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.224526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.824526 (E_RNA) where: Base-Base interactions energy: -459.028 where: short stacking energy: -212.390 Base-Backbone interact. energy: -1.511 local terms energy: -252.284735 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -60.707 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -818.440361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.440361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.840361 (E_RNA) where: Base-Base interactions energy: -466.606 where: short stacking energy: -200.558 Base-Backbone interact. energy: -1.943 local terms energy: -238.291389 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -754.949608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.949608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.349608 (E_RNA) where: Base-Base interactions energy: -431.352 where: short stacking energy: -184.544 Base-Backbone interact. energy: -0.662 local terms energy: -211.335625 where: bonds (distance) C4'-P energy: -33.090 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -774.830314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.830314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.430314 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -179.551 Base-Backbone interact. energy: -0.587 local terms energy: -218.076555 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -715.748605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.748605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.948605 (E_RNA) where: Base-Base interactions energy: -400.704 where: short stacking energy: -182.566 Base-Backbone interact. energy: -0.644 local terms energy: -204.600207 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -52.402 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1049.908188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.908188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.708188 (E_RNA) where: Base-Base interactions energy: -627.396 where: short stacking energy: -291.169 Base-Backbone interact. energy: -0.827 local terms energy: -306.484566 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -71.753 flat angles P-C4'-P energy: -43.144 tors. eta vs tors. theta energy: -77.954 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1038.992440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.992440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.792440 (E_RNA) where: Base-Base interactions energy: -635.860 where: short stacking energy: -270.861 Base-Backbone interact. energy: -0.730 local terms energy: -287.202294 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -54.222 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -78.345 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1025.017505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.017505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.617505 (E_RNA) where: Base-Base interactions energy: -613.538 where: short stacking energy: -272.998 Base-Backbone interact. energy: -0.120 local terms energy: -297.958789 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -80.199 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -980.417212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.417212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.217212 (E_RNA) where: Base-Base interactions energy: -595.766 where: short stacking energy: -262.651 Base-Backbone interact. energy: -1.155 local terms energy: -268.296183 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -56.676 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -80.458 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -916.966918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.966918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.566918 (E_RNA) where: Base-Base interactions energy: -530.675 where: short stacking energy: -235.413 Base-Backbone interact. energy: 0.972 local terms energy: -273.863408 where: bonds (distance) C4'-P energy: -56.576 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -58.251 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -69.349 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -850.366348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.366348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.166348 (E_RNA) where: Base-Base interactions energy: -490.751 where: short stacking energy: -210.763 Base-Backbone interact. energy: -0.818 local terms energy: -243.596717 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -806.789436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.789436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.389436 (E_RNA) where: Base-Base interactions energy: -475.961 where: short stacking energy: -209.545 Base-Backbone interact. energy: 1.470 local terms energy: -218.897791 where: bonds (distance) C4'-P energy: -43.672 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -56.147 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -755.576694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.576694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.776694 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -192.637 Base-Backbone interact. energy: -0.579 local terms energy: -232.037178 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -55.185 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -728.532245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.532245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.532245 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -173.467 Base-Backbone interact. energy: 1.570 local terms energy: -219.556886 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -737.702398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.702398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.102398 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -169.260 Base-Backbone interact. energy: -2.095 local terms energy: -194.090060 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1053.899048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.899048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.699048 (E_RNA) where: Base-Base interactions energy: -640.320 where: short stacking energy: -286.465 Base-Backbone interact. energy: -0.106 local terms energy: -298.273201 where: bonds (distance) C4'-P energy: -53.351 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -58.656 flat angles P-C4'-P energy: -44.979 tors. eta vs tors. theta energy: -84.339 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1035.341444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.341444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.741444 (E_RNA) where: Base-Base interactions energy: -638.895 where: short stacking energy: -271.135 Base-Backbone interact. energy: -0.881 local terms energy: -283.965572 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -60.184 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1022.627208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.627208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.427208 (E_RNA) where: Base-Base interactions energy: -619.700 where: short stacking energy: -267.705 Base-Backbone interact. energy: -1.705 local terms energy: -286.022567 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -80.863 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1001.820399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.820399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.620399 (E_RNA) where: Base-Base interactions energy: -613.713 where: short stacking energy: -254.784 Base-Backbone interact. energy: -1.372 local terms energy: -271.535259 where: bonds (distance) C4'-P energy: -58.803 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -74.628 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -911.745540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.745540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.545540 (E_RNA) where: Base-Base interactions energy: -551.128 where: short stacking energy: -249.028 Base-Backbone interact. energy: -1.187 local terms energy: -244.230268 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -845.731919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.731919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.531919 (E_RNA) where: Base-Base interactions energy: -483.358 where: short stacking energy: -207.914 Base-Backbone interact. energy: -0.804 local terms energy: -246.370462 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -44.043 tors. eta vs tors. theta energy: -58.824 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -786.147040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.147040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.947040 (E_RNA) where: Base-Base interactions energy: -423.945 where: short stacking energy: -180.440 Base-Backbone interact. energy: 2.698 local terms energy: -249.699565 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -55.652 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -753.600980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.600980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.000980 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -190.930 Base-Backbone interact. energy: 1.733 local terms energy: -218.413290 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -695.011008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.011008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411008 (E_RNA) where: Base-Base interactions energy: -385.710 where: short stacking energy: -176.813 Base-Backbone interact. energy: -0.091 local terms energy: -197.610436 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -736.086181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.086181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.686181 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -159.584 Base-Backbone interact. energy: 0.527 local terms energy: -214.874008 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1049.688450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.688450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.488450 (E_RNA) where: Base-Base interactions energy: -625.994 where: short stacking energy: -300.762 Base-Backbone interact. energy: 0.582 local terms energy: -309.076218 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -68.893 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -88.000 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1030.204648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.204648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.804648 (E_RNA) where: Base-Base interactions energy: -634.832 where: short stacking energy: -282.123 Base-Backbone interact. energy: -2.511 local terms energy: -279.461699 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -64.407 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -83.470 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1026.396550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.396550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.996550 (E_RNA) where: Base-Base interactions energy: -618.640 where: short stacking energy: -263.653 Base-Backbone interact. energy: 2.227 local terms energy: -296.583533 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -58.072 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -47.229 tors. eta vs tors. theta energy: -78.342 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1010.949310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.949310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.549310 (E_RNA) where: Base-Base interactions energy: -641.044 where: short stacking energy: -261.721 Base-Backbone interact. energy: -0.180 local terms energy: -256.325106 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -77.131 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -915.824623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.824623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.624623 (E_RNA) where: Base-Base interactions energy: -548.697 where: short stacking energy: -231.950 Base-Backbone interact. energy: -0.882 local terms energy: -251.045426 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -71.232 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -811.782740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.782740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.982740 (E_RNA) where: Base-Base interactions energy: -465.736 where: short stacking energy: -202.417 Base-Backbone interact. energy: -2.087 local terms energy: -234.160096 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -52.759 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -810.241751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.241751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.841751 (E_RNA) where: Base-Base interactions energy: -473.089 where: short stacking energy: -209.400 Base-Backbone interact. energy: 1.282 local terms energy: -225.034718 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -53.308 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -786.745565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.745565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.545565 (E_RNA) where: Base-Base interactions energy: -439.500 where: short stacking energy: -179.421 Base-Backbone interact. energy: -1.200 local terms energy: -230.846104 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -750.700370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.700370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.500370 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -171.962 Base-Backbone interact. energy: -0.156 local terms energy: -225.224796 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -719.513495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.513495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.113495 (E_RNA) where: Base-Base interactions energy: -424.152 where: short stacking energy: -189.177 Base-Backbone interact. energy: 1.126 local terms energy: -183.086806 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1054.391504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.391504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.991504 (E_RNA) where: Base-Base interactions energy: -630.977 where: short stacking energy: -292.513 Base-Backbone interact. energy: -0.152 local terms energy: -309.863036 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -61.894 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -81.834 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1054.076769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.076769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.876769 (E_RNA) where: Base-Base interactions energy: -626.408 where: short stacking energy: -283.883 Base-Backbone interact. energy: 4.467 local terms energy: -316.935631 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -61.456 flat angles C4'-P-C4' energy: -63.520 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -89.211 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1023.491981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.491981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.291981 (E_RNA) where: Base-Base interactions energy: -620.475 where: short stacking energy: -282.798 Base-Backbone interact. energy: -2.204 local terms energy: -285.613251 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -87.348 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -942.920487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.920487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.520487 (E_RNA) where: Base-Base interactions energy: -563.742 where: short stacking energy: -241.518 Base-Backbone interact. energy: 0.593 local terms energy: -266.371496 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1024.213662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.213662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.013662 (E_RNA) where: Base-Base interactions energy: -627.355 where: short stacking energy: -264.367 Base-Backbone interact. energy: -3.620 local terms energy: -278.038645 where: bonds (distance) C4'-P energy: -52.761 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -64.527 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -77.627 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -868.263603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.263603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.663603 (E_RNA) where: Base-Base interactions energy: -520.964 where: short stacking energy: -236.831 Base-Backbone interact. energy: 0.972 local terms energy: -236.671271 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -65.166 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -804.132305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.132305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.932305 (E_RNA) where: Base-Base interactions energy: -448.714 where: short stacking energy: -211.616 Base-Backbone interact. energy: -0.424 local terms energy: -239.794205 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -799.695237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.695237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.295237 (E_RNA) where: Base-Base interactions energy: -468.656 where: short stacking energy: -213.252 Base-Backbone interact. energy: 2.600 local terms energy: -220.239476 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -761.717043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.717043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.917043 (E_RNA) where: Base-Base interactions energy: -457.942 where: short stacking energy: -201.544 Base-Backbone interact. energy: -1.180 local terms energy: -192.794916 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -707.043700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.043700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.443700 (E_RNA) where: Base-Base interactions energy: -387.193 where: short stacking energy: -173.099 Base-Backbone interact. energy: -1.228 local terms energy: -207.023485 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1069.920753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.920753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.520753 (E_RNA) where: Base-Base interactions energy: -645.147 where: short stacking energy: -296.979 Base-Backbone interact. energy: -1.521 local terms energy: -309.852712 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -47.278 tors. eta vs tors. theta energy: -85.586 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1020.637525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.637525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.237525 (E_RNA) where: Base-Base interactions energy: -610.916 where: short stacking energy: -264.219 Base-Backbone interact. energy: 0.464 local terms energy: -296.785921 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -45.821 tors. eta vs tors. theta energy: -74.825 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1005.292280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.292280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.892280 (E_RNA) where: Base-Base interactions energy: -614.035 where: short stacking energy: -262.173 Base-Backbone interact. energy: -2.037 local terms energy: -275.819387 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -79.209 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -999.045618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.045618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.845618 (E_RNA) where: Base-Base interactions energy: -599.521 where: short stacking energy: -263.959 Base-Backbone interact. energy: -1.302 local terms energy: -283.023366 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -76.331 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -999.362061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.362061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.962061 (E_RNA) where: Base-Base interactions energy: -607.785 where: short stacking energy: -260.161 Base-Backbone interact. energy: -1.366 local terms energy: -276.810679 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -81.644 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -826.214715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.214715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.814715 (E_RNA) where: Base-Base interactions energy: -465.790 where: short stacking energy: -205.873 Base-Backbone interact. energy: 0.111 local terms energy: -247.135371 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -839.694514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.694514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.494514 (E_RNA) where: Base-Base interactions energy: -468.740 where: short stacking energy: -212.169 Base-Backbone interact. energy: -0.403 local terms energy: -255.351267 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -59.278 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -763.124347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.124347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.724347 (E_RNA) where: Base-Base interactions energy: -434.841 where: short stacking energy: -187.073 Base-Backbone interact. energy: -0.655 local terms energy: -214.227871 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -783.022980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.022980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.822980 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -181.380 Base-Backbone interact. energy: 0.727 local terms energy: -233.794439 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -64.023 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -53.852 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -713.569804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.569804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.969804 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -160.021 Base-Backbone interact. energy: 0.244 local terms energy: -218.459945 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1055.708336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.708336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.308336 (E_RNA) where: Base-Base interactions energy: -646.248 where: short stacking energy: -290.507 Base-Backbone interact. energy: -0.955 local terms energy: -295.105607 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -90.010 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1035.193946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.193946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.993946 (E_RNA) where: Base-Base interactions energy: -632.157 where: short stacking energy: -275.472 Base-Backbone interact. energy: -1.395 local terms energy: -286.441755 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -62.350 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -76.566 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1016.395372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.395372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.795372 (E_RNA) where: Base-Base interactions energy: -621.619 where: short stacking energy: -269.045 Base-Backbone interact. energy: -0.173 local terms energy: -283.003670 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -59.733 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -81.222 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1006.006340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.006340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.806340 (E_RNA) where: Base-Base interactions energy: -619.144 where: short stacking energy: -258.637 Base-Backbone interact. energy: -2.944 local terms energy: -268.718818 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -80.151 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -967.419283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.419283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.219283 (E_RNA) where: Base-Base interactions energy: -583.387 where: short stacking energy: -242.301 Base-Backbone interact. energy: -0.479 local terms energy: -268.353132 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -42.491 tors. eta vs tors. theta energy: -77.867 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -858.298362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.298362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.498362 (E_RNA) where: Base-Base interactions energy: -496.498 where: short stacking energy: -221.499 Base-Backbone interact. energy: 2.202 local terms energy: -254.202200 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -835.537296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.537296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.737296 (E_RNA) where: Base-Base interactions energy: -479.649 where: short stacking energy: -221.165 Base-Backbone interact. energy: 1.215 local terms energy: -247.303779 where: bonds (distance) C4'-P energy: -51.637 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -57.070 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -788.788438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.788438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.588438 (E_RNA) where: Base-Base interactions energy: -456.893 where: short stacking energy: -204.610 Base-Backbone interact. energy: 6.294 local terms energy: -222.988798 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -684.464230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.464230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.064230 (E_RNA) where: Base-Base interactions energy: -385.341 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.560 local terms energy: -185.163635 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -722.476980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.476980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.476980 (E_RNA) where: Base-Base interactions energy: -408.737 where: short stacking energy: -172.016 Base-Backbone interact. energy: 5.542 local terms energy: -211.282465 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1076.841257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.841257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.441257 (E_RNA) where: Base-Base interactions energy: -658.823 where: short stacking energy: -296.458 Base-Backbone interact. energy: -1.019 local terms energy: -303.599229 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -66.535 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -83.101 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1015.696557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.696557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.496557 (E_RNA) where: Base-Base interactions energy: -642.695 where: short stacking energy: -275.380 Base-Backbone interact. energy: 1.203 local terms energy: -259.004550 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1027.865211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.865211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.265211 (E_RNA) where: Base-Base interactions energy: -642.952 where: short stacking energy: -264.084 Base-Backbone interact. energy: -0.120 local terms energy: -273.193596 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -77.571 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -997.809850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.809850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.409850 (E_RNA) where: Base-Base interactions energy: -610.450 where: short stacking energy: -267.269 Base-Backbone interact. energy: 1.007 local terms energy: -274.966521 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -74.355 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -972.345863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.345863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.145863 (E_RNA) where: Base-Base interactions energy: -599.901 where: short stacking energy: -241.320 Base-Backbone interact. energy: 0.281 local terms energy: -257.525516 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -70.545 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -836.178117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.178117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.778117 (E_RNA) where: Base-Base interactions energy: -474.721 where: short stacking energy: -200.588 Base-Backbone interact. energy: 1.584 local terms energy: -249.641488 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -55.773 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -822.132348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.132348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.932348 (E_RNA) where: Base-Base interactions energy: -458.137 where: short stacking energy: -212.666 Base-Backbone interact. energy: -0.149 local terms energy: -248.647012 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -787.189241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.189241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.589241 (E_RNA) where: Base-Base interactions energy: -471.876 where: short stacking energy: -219.999 Base-Backbone interact. energy: -0.034 local terms energy: -203.679457 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -54.244 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -709.277239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.277239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077239 (E_RNA) where: Base-Base interactions energy: -423.849 where: short stacking energy: -179.556 Base-Backbone interact. energy: 0.415 local terms energy: -179.642634 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -697.999361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.999361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.799361 (E_RNA) where: Base-Base interactions energy: -386.501 where: short stacking energy: -183.782 Base-Backbone interact. energy: -0.184 local terms energy: -196.114321 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -57.131 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1066.052581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.052581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.852581 (E_RNA) where: Base-Base interactions energy: -649.615 where: short stacking energy: -282.117 Base-Backbone interact. energy: -0.742 local terms energy: -300.495650 where: bonds (distance) C4'-P energy: -58.999 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -85.461 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1054.031493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.031493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.631493 (E_RNA) where: Base-Base interactions energy: -662.213 where: short stacking energy: -284.759 Base-Backbone interact. energy: -1.060 local terms energy: -277.357747 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -57.303 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -81.763 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1001.893810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.893810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.293810 (E_RNA) where: Base-Base interactions energy: -601.912 where: short stacking energy: -268.148 Base-Backbone interact. energy: -1.147 local terms energy: -287.234850 where: bonds (distance) C4'-P energy: -53.059 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -78.454 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -994.296180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.296180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.296180 (E_RNA) where: Base-Base interactions energy: -594.889 where: short stacking energy: -260.336 Base-Backbone interact. energy: -1.281 local terms energy: -290.126273 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -85.567 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -965.884482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.884482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.284482 (E_RNA) where: Base-Base interactions energy: -586.728 where: short stacking energy: -261.003 Base-Backbone interact. energy: -3.154 local terms energy: -264.402929 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -75.914 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -865.135579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.135579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.935579 (E_RNA) where: Base-Base interactions energy: -500.118 where: short stacking energy: -235.722 Base-Backbone interact. energy: 0.500 local terms energy: -250.317867 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -809.728302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.728302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.728302 (E_RNA) where: Base-Base interactions energy: -456.100 where: short stacking energy: -209.173 Base-Backbone interact. energy: -0.642 local terms energy: -244.986623 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -64.181 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -782.175128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.175128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.575128 (E_RNA) where: Base-Base interactions energy: -445.552 where: short stacking energy: -205.509 Base-Backbone interact. energy: -0.569 local terms energy: -224.454009 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -713.475925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.475925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.675925 (E_RNA) where: Base-Base interactions energy: -397.624 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.314 local terms energy: -205.738453 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -673.728169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.728169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.328169 (E_RNA) where: Base-Base interactions energy: -382.063 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.666 local terms energy: -177.598402 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1086.624500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.624500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.424500 (E_RNA) where: Base-Base interactions energy: -672.979 where: short stacking energy: -288.098 Base-Backbone interact. energy: -1.934 local terms energy: -296.511969 where: bonds (distance) C4'-P energy: -56.003 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -83.224 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1048.285887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.285887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.085887 (E_RNA) where: Base-Base interactions energy: -621.301 where: short stacking energy: -271.461 Base-Backbone interact. energy: -0.808 local terms energy: -310.977323 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -45.546 tors. eta vs tors. theta energy: -84.304 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1006.536775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.536775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.136775 (E_RNA) where: Base-Base interactions energy: -614.301 where: short stacking energy: -257.927 Base-Backbone interact. energy: -0.297 local terms energy: -278.539539 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -41.644 tors. eta vs tors. theta energy: -81.665 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -979.937531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.937531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.737531 (E_RNA) where: Base-Base interactions energy: -578.168 where: short stacking energy: -255.102 Base-Backbone interact. energy: -1.357 local terms energy: -285.212799 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -65.643 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -75.490 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -965.009227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.009227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.009227 (E_RNA) where: Base-Base interactions energy: -582.548 where: short stacking energy: -258.150 Base-Backbone interact. energy: 1.408 local terms energy: -275.870034 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -62.947 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -82.872 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -865.977725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.977725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.777725 (E_RNA) where: Base-Base interactions energy: -506.106 where: short stacking energy: -225.556 Base-Backbone interact. energy: -1.342 local terms energy: -243.329097 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -831.246122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.246122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.046122 (E_RNA) where: Base-Base interactions energy: -468.145 where: short stacking energy: -207.569 Base-Backbone interact. energy: 0.062 local terms energy: -247.962902 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -57.485 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -793.593546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.593546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.393546 (E_RNA) where: Base-Base interactions energy: -472.565 where: short stacking energy: -202.016 Base-Backbone interact. energy: 0.037 local terms energy: -205.865475 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -731.557879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.557879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.157879 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -178.061 Base-Backbone interact. energy: -0.936 local terms energy: -205.024955 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -662.259336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.259336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.059336 (E_RNA) where: Base-Base interactions energy: -364.671 where: short stacking energy: -153.413 Base-Backbone interact. energy: 1.276 local terms energy: -183.664389 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1077.283718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.283718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.883718 (E_RNA) where: Base-Base interactions energy: -660.523 where: short stacking energy: -292.930 Base-Backbone interact. energy: -2.212 local terms energy: -301.148623 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -52.210 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -40.777 tors. eta vs tors. theta energy: -86.510 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1050.098735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.098735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.698735 (E_RNA) where: Base-Base interactions energy: -640.543 where: short stacking energy: -277.279 Base-Backbone interact. energy: -0.741 local terms energy: -295.415306 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -60.718 flat angles P-C4'-P energy: -40.210 tors. eta vs tors. theta energy: -83.905 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1033.244002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.244002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.044002 (E_RNA) where: Base-Base interactions energy: -630.534 where: short stacking energy: -280.739 Base-Backbone interact. energy: -2.405 local terms energy: -285.104843 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -88.698 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -980.001701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.001701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.601701 (E_RNA) where: Base-Base interactions energy: -599.032 where: short stacking energy: -256.991 Base-Backbone interact. energy: -1.419 local terms energy: -266.151238 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -55.097 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -72.865 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -946.493753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.493753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.893753 (E_RNA) where: Base-Base interactions energy: -566.492 where: short stacking energy: -259.804 Base-Backbone interact. energy: -1.849 local terms energy: -266.552404 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -74.212 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -855.063358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.063358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.863358 (E_RNA) where: Base-Base interactions energy: -484.001 where: short stacking energy: -218.073 Base-Backbone interact. energy: -0.012 local terms energy: -255.850850 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -64.752 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -857.738385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.738385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.538385 (E_RNA) where: Base-Base interactions energy: -473.110 where: short stacking energy: -210.898 Base-Backbone interact. energy: -0.534 local terms energy: -268.894037 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -69.731 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -755.530311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.530311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.130311 (E_RNA) where: Base-Base interactions energy: -415.273 where: short stacking energy: -184.753 Base-Backbone interact. energy: -0.587 local terms energy: -226.271072 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -755.496008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.496008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.296008 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -178.834 Base-Backbone interact. energy: -1.184 local terms energy: -213.823761 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -652.035590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.035590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.435590 (E_RNA) where: Base-Base interactions energy: -367.422 where: short stacking energy: -186.472 Base-Backbone interact. energy: 2.058 local terms energy: -184.071690 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1070.100586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.100586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.900586 (E_RNA) where: Base-Base interactions energy: -657.122 where: short stacking energy: -285.232 Base-Backbone interact. energy: -2.111 local terms energy: -295.667633 where: bonds (distance) C4'-P energy: -62.146 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -86.576 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1030.240557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.240557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.840557 (E_RNA) where: Base-Base interactions energy: -630.133 where: short stacking energy: -285.029 Base-Backbone interact. energy: -0.605 local terms energy: -286.102916 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -62.638 flat angles P-C4'-P energy: -44.736 tors. eta vs tors. theta energy: -79.912 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1034.435654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.435654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.035654 (E_RNA) where: Base-Base interactions energy: -648.241 where: short stacking energy: -277.979 Base-Backbone interact. energy: 0.919 local terms energy: -273.712793 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -78.354 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -986.753412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.753412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.353412 (E_RNA) where: Base-Base interactions energy: -592.073 where: short stacking energy: -244.443 Base-Backbone interact. energy: -0.556 local terms energy: -280.723679 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -74.953 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -974.443498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.443498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.043498 (E_RNA) where: Base-Base interactions energy: -596.368 where: short stacking energy: -254.557 Base-Backbone interact. energy: -1.619 local terms energy: -263.056541 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -74.134 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -855.723736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.723736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.323736 (E_RNA) where: Base-Base interactions energy: -494.777 where: short stacking energy: -219.308 Base-Backbone interact. energy: -0.509 local terms energy: -247.038154 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -60.238 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -826.538359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.538359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.138359 (E_RNA) where: Base-Base interactions energy: -474.261 where: short stacking energy: -207.684 Base-Backbone interact. energy: -2.353 local terms energy: -236.524187 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -779.682226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.682226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.282226 (E_RNA) where: Base-Base interactions energy: -443.889 where: short stacking energy: -191.222 Base-Backbone interact. energy: -1.464 local terms energy: -220.928919 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -771.548470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.548470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.548470 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -200.532 Base-Backbone interact. energy: -0.406 local terms energy: -223.318710 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -59.016 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -744.372369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.372369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.772369 (E_RNA) where: Base-Base interactions energy: -427.010 where: short stacking energy: -177.854 Base-Backbone interact. energy: -1.040 local terms energy: -204.722135 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1074.538878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.538878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.138878 (E_RNA) where: Base-Base interactions energy: -653.686 where: short stacking energy: -276.482 Base-Backbone interact. energy: -1.072 local terms energy: -306.380408 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -61.603 flat angles C4'-P-C4' energy: -65.434 flat angles P-C4'-P energy: -45.015 tors. eta vs tors. theta energy: -78.726 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1027.971438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.971438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.371438 (E_RNA) where: Base-Base interactions energy: -624.711 where: short stacking energy: -274.421 Base-Backbone interact. energy: -0.587 local terms energy: -291.073989 where: bonds (distance) C4'-P energy: -50.599 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -64.473 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -86.195 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1029.282438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.282438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.882438 (E_RNA) where: Base-Base interactions energy: -620.045 where: short stacking energy: -272.209 Base-Backbone interact. energy: -1.767 local terms energy: -294.070753 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -61.037 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -78.959 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1000.740110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.740110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.540110 (E_RNA) where: Base-Base interactions energy: -605.970 where: short stacking energy: -251.461 Base-Backbone interact. energy: -1.698 local terms energy: -277.872782 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -79.611 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -977.191064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.191064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.791064 (E_RNA) where: Base-Base interactions energy: -591.755 where: short stacking energy: -253.442 Base-Backbone interact. energy: -1.945 local terms energy: -270.090360 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -66.420 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -69.373 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -852.684482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.684482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.484482 (E_RNA) where: Base-Base interactions energy: -483.896 where: short stacking energy: -219.353 Base-Backbone interact. energy: -0.406 local terms energy: -253.182430 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -820.909340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.909340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.709340 (E_RNA) where: Base-Base interactions energy: -476.749 where: short stacking energy: -208.852 Base-Backbone interact. energy: -1.594 local terms energy: -227.366527 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -771.936692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.936692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.736692 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -205.710 Base-Backbone interact. energy: 0.167 local terms energy: -221.867286 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -727.653744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.653744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.253744 (E_RNA) where: Base-Base interactions energy: -404.319 where: short stacking energy: -161.155 Base-Backbone interact. energy: 0.655 local terms energy: -210.589811 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -752.591492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.591492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.991492 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -186.429 Base-Backbone interact. energy: -0.925 local terms energy: -205.793345 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1082.932643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.932643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.532643 (E_RNA) where: Base-Base interactions energy: -673.843 where: short stacking energy: -275.974 Base-Backbone interact. energy: 0.987 local terms energy: -296.677088 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -76.822 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1041.941353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.941353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.741353 (E_RNA) where: Base-Base interactions energy: -645.657 where: short stacking energy: -280.262 Base-Backbone interact. energy: -1.103 local terms energy: -279.980701 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -80.455 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1016.378243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.378243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.978243 (E_RNA) where: Base-Base interactions energy: -612.291 where: short stacking energy: -274.883 Base-Backbone interact. energy: 0.228 local terms energy: -290.915029 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -60.657 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -83.921 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1000.804296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.804296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.404296 (E_RNA) where: Base-Base interactions energy: -615.094 where: short stacking energy: -257.112 Base-Backbone interact. energy: -3.283 local terms energy: -269.027031 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -79.627 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -989.265738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.265738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.465738 (E_RNA) where: Base-Base interactions energy: -612.058 where: short stacking energy: -245.570 Base-Backbone interact. energy: -0.276 local terms energy: -267.131875 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -58.365 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -73.810 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -868.186231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.186231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.986231 (E_RNA) where: Base-Base interactions energy: -530.718 where: short stacking energy: -237.199 Base-Backbone interact. energy: -1.514 local terms energy: -220.754285 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -800.607492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.607492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.407492 (E_RNA) where: Base-Base interactions energy: -455.613 where: short stacking energy: -194.716 Base-Backbone interact. energy: -0.469 local terms energy: -229.324895 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -58.225 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -781.627145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.627145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.227145 (E_RNA) where: Base-Base interactions energy: -451.810 where: short stacking energy: -187.028 Base-Backbone interact. energy: -1.260 local terms energy: -215.157567 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -729.254348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.254348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.854348 (E_RNA) where: Base-Base interactions energy: -418.662 where: short stacking energy: -179.047 Base-Backbone interact. energy: 0.023 local terms energy: -197.214828 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -709.726891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.726891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.926891 (E_RNA) where: Base-Base interactions energy: -376.788 where: short stacking energy: -161.650 Base-Backbone interact. energy: -1.020 local terms energy: -222.118045 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1045.635304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.635304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.235304 (E_RNA) where: Base-Base interactions energy: -649.660 where: short stacking energy: -279.731 Base-Backbone interact. energy: -2.478 local terms energy: -280.097331 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -82.187 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1036.495765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.495765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.295765 (E_RNA) where: Base-Base interactions energy: -649.816 where: short stacking energy: -287.946 Base-Backbone interact. energy: -1.452 local terms energy: -270.028503 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -63.519 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -71.224 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1015.229225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.229225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.029225 (E_RNA) where: Base-Base interactions energy: -612.898 where: short stacking energy: -273.922 Base-Backbone interact. energy: -1.095 local terms energy: -286.035997 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -44.924 tors. eta vs tors. theta energy: -77.780 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -990.680386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.680386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.480386 (E_RNA) where: Base-Base interactions energy: -610.252 where: short stacking energy: -263.891 Base-Backbone interact. energy: -0.820 local terms energy: -264.408411 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -960.940350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.940350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.740350 (E_RNA) where: Base-Base interactions energy: -574.005 where: short stacking energy: -243.288 Base-Backbone interact. energy: -2.085 local terms energy: -269.650648 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -72.064 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -833.919687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.919687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.719687 (E_RNA) where: Base-Base interactions energy: -483.102 where: short stacking energy: -237.234 Base-Backbone interact. energy: -0.269 local terms energy: -235.348704 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -65.821 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -815.883237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.883237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.883237 (E_RNA) where: Base-Base interactions energy: -479.239 where: short stacking energy: -206.714 Base-Backbone interact. energy: 4.393 local terms energy: -233.036551 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -768.645062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.645062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.445062 (E_RNA) where: Base-Base interactions energy: -430.807 where: short stacking energy: -189.646 Base-Backbone interact. energy: -0.782 local terms energy: -221.855643 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -751.927136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.927136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.727136 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -174.868 Base-Backbone interact. energy: 2.042 local terms energy: -212.526767 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -709.165585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.165585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.765585 (E_RNA) where: Base-Base interactions energy: -393.440 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.562 local terms energy: -201.763671 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1069.470781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.470781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.270781 (E_RNA) where: Base-Base interactions energy: -660.922 where: short stacking energy: -281.576 Base-Backbone interact. energy: -1.262 local terms energy: -292.086763 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -83.360 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1029.547343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.547343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.347343 (E_RNA) where: Base-Base interactions energy: -646.870 where: short stacking energy: -279.965 Base-Backbone interact. energy: 1.555 local terms energy: -269.032150 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -57.962 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -81.723 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1003.475717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.475717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.875717 (E_RNA) where: Base-Base interactions energy: -600.880 where: short stacking energy: -280.899 Base-Backbone interact. energy: -0.484 local terms energy: -290.512137 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -64.720 flat angles P-C4'-P energy: -44.782 tors. eta vs tors. theta energy: -85.336 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -978.727376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.727376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.327376 (E_RNA) where: Base-Base interactions energy: -584.303 where: short stacking energy: -243.719 Base-Backbone interact. energy: -1.367 local terms energy: -279.657403 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -73.424 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -962.233478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.233478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.033478 (E_RNA) where: Base-Base interactions energy: -570.521 where: short stacking energy: -257.994 Base-Backbone interact. energy: 0.726 local terms energy: -277.238495 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -77.273 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -857.974545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.974545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.774545 (E_RNA) where: Base-Base interactions energy: -489.844 where: short stacking energy: -233.114 Base-Backbone interact. energy: 0.776 local terms energy: -253.706419 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -56.279 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -63.395 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -791.055721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.055721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.855721 (E_RNA) where: Base-Base interactions energy: -445.568 where: short stacking energy: -210.187 Base-Backbone interact. energy: 1.621 local terms energy: -231.908864 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -781.408606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.408606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.808606 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -182.709 Base-Backbone interact. energy: -0.997 local terms energy: -229.688917 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -53.811 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -741.633230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.633230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.033230 (E_RNA) where: Base-Base interactions energy: -417.007 where: short stacking energy: -186.457 Base-Backbone interact. energy: -0.574 local terms energy: -212.452174 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -671.112349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.112349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.712349 (E_RNA) where: Base-Base interactions energy: -362.443 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.772 local terms energy: -194.497176 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -21.618 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1076.394927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.394927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.194927 (E_RNA) where: Base-Base interactions energy: -670.429 where: short stacking energy: -274.952 Base-Backbone interact. energy: -1.777 local terms energy: -288.988726 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -77.138 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1022.420160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.420160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.220160 (E_RNA) where: Base-Base interactions energy: -615.305 where: short stacking energy: -276.626 Base-Backbone interact. energy: -2.365 local terms energy: -289.550245 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -64.377 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -81.949 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1005.273562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.273562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.873562 (E_RNA) where: Base-Base interactions energy: -628.775 where: short stacking energy: -258.102 Base-Backbone interact. energy: -2.107 local terms energy: -260.991319 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -989.745170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.745170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.545170 (E_RNA) where: Base-Base interactions energy: -604.159 where: short stacking energy: -251.283 Base-Backbone interact. energy: -1.101 local terms energy: -269.284974 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -40.943 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -947.065279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.065279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.865279 (E_RNA) where: Base-Base interactions energy: -568.947 where: short stacking energy: -236.049 Base-Backbone interact. energy: -1.350 local terms energy: -261.568685 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -60.491 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -70.394 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -848.089671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.089671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.689671 (E_RNA) where: Base-Base interactions energy: -488.754 where: short stacking energy: -215.062 Base-Backbone interact. energy: 0.499 local terms energy: -246.435088 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -56.187 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -830.137327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.137327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.737327 (E_RNA) where: Base-Base interactions energy: -484.012 where: short stacking energy: -214.918 Base-Backbone interact. energy: -1.365 local terms energy: -231.360301 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -763.795750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.795750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.395750 (E_RNA) where: Base-Base interactions energy: -419.035 where: short stacking energy: -181.411 Base-Backbone interact. energy: -0.587 local terms energy: -230.773380 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -714.663511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.663511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463511 (E_RNA) where: Base-Base interactions energy: -403.073 where: short stacking energy: -191.493 Base-Backbone interact. energy: 4.331 local terms energy: -200.720928 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -675.824400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.824400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224400 (E_RNA) where: Base-Base interactions energy: -377.854 where: short stacking energy: -178.765 Base-Backbone interact. energy: -1.198 local terms energy: -185.172999 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1074.198458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.198458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.998458 (E_RNA) where: Base-Base interactions energy: -669.720 where: short stacking energy: -295.438 Base-Backbone interact. energy: 0.647 local terms energy: -289.925382 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -81.350 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1032.350390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.350390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.950390 (E_RNA) where: Base-Base interactions energy: -629.258 where: short stacking energy: -285.685 Base-Backbone interact. energy: -0.461 local terms energy: -289.230742 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -79.904 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1017.456873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.456873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.256873 (E_RNA) where: Base-Base interactions energy: -611.386 where: short stacking energy: -248.679 Base-Backbone interact. energy: -1.509 local terms energy: -289.361351 where: bonds (distance) C4'-P energy: -64.126 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -77.398 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -993.871221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.871221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.671221 (E_RNA) where: Base-Base interactions energy: -583.435 where: short stacking energy: -254.744 Base-Backbone interact. energy: -1.233 local terms energy: -294.003429 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -60.186 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -83.890 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -975.594863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.594863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.794863 (E_RNA) where: Base-Base interactions energy: -586.412 where: short stacking energy: -259.417 Base-Backbone interact. energy: -0.953 local terms energy: -278.429396 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -85.741 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -837.573438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.573438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.173438 (E_RNA) where: Base-Base interactions energy: -473.482 where: short stacking energy: -214.141 Base-Backbone interact. energy: 0.193 local terms energy: -250.884599 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -61.253 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -816.702953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.702953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.502953 (E_RNA) where: Base-Base interactions energy: -467.965 where: short stacking energy: -198.776 Base-Backbone interact. energy: -2.037 local terms energy: -231.501145 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -791.435814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.435814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.635814 (E_RNA) where: Base-Base interactions energy: -454.451 where: short stacking energy: -192.962 Base-Backbone interact. energy: -1.709 local terms energy: -225.475584 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -700.889860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.889860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489860 (E_RNA) where: Base-Base interactions energy: -384.331 where: short stacking energy: -180.004 Base-Backbone interact. energy: -1.109 local terms energy: -202.049980 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -703.483518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.483518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.083518 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -166.437 Base-Backbone interact. energy: 0.038 local terms energy: -181.880931 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -46.677 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1090.160171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.160171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.960171 (E_RNA) where: Base-Base interactions energy: -675.531 where: short stacking energy: -294.698 Base-Backbone interact. energy: -0.163 local terms energy: -299.265254 where: bonds (distance) C4'-P energy: -55.532 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -61.654 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -83.304 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1051.451513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.451513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.251513 (E_RNA) where: Base-Base interactions energy: -635.713 where: short stacking energy: -286.639 Base-Backbone interact. energy: -1.814 local terms energy: -298.725410 where: bonds (distance) C4'-P energy: -59.095 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -64.280 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -83.203 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1012.736114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.736114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.336114 (E_RNA) where: Base-Base interactions energy: -626.693 where: short stacking energy: -283.837 Base-Backbone interact. energy: -0.938 local terms energy: -271.705465 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -84.197 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1002.519609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.519609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.119609 (E_RNA) where: Base-Base interactions energy: -607.620 where: short stacking energy: -259.677 Base-Backbone interact. energy: 1.989 local terms energy: -283.488670 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -57.208 flat angles C4'-P-C4' energy: -67.402 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -72.309 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -975.615325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.615325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.815325 (E_RNA) where: Base-Base interactions energy: -581.857 where: short stacking energy: -262.464 Base-Backbone interact. energy: 0.860 local terms energy: -284.818230 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -80.708 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -839.986281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.986281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.586281 (E_RNA) where: Base-Base interactions energy: -479.008 where: short stacking energy: -205.746 Base-Backbone interact. energy: -0.610 local terms energy: -246.968422 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -57.308 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -832.087627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.087627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.887627 (E_RNA) where: Base-Base interactions energy: -474.743 where: short stacking energy: -190.933 Base-Backbone interact. energy: 1.345 local terms energy: -243.489159 where: bonds (distance) C4'-P energy: -52.315 bonds (distance) P-C4' energy: -49.490 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -779.201054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.201054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.801054 (E_RNA) where: Base-Base interactions energy: -453.994 where: short stacking energy: -182.088 Base-Backbone interact. energy: -0.519 local terms energy: -211.288572 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -682.799778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.799778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.999778 (E_RNA) where: Base-Base interactions energy: -376.974 where: short stacking energy: -148.413 Base-Backbone interact. energy: 0.968 local terms energy: -196.993545 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -705.477648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.477648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.677648 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.680 local terms energy: -209.942984 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1093.276707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.276707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.076707 (E_RNA) where: Base-Base interactions energy: -671.458 where: short stacking energy: -276.932 Base-Backbone interact. energy: -2.536 local terms energy: -304.083340 where: bonds (distance) C4'-P energy: -57.737 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -66.097 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -79.115 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1052.585732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.585732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.385732 (E_RNA) where: Base-Base interactions energy: -647.476 where: short stacking energy: -277.153 Base-Backbone interact. energy: -2.763 local terms energy: -287.146765 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -79.284 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1012.801544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.801544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.201544 (E_RNA) where: Base-Base interactions energy: -616.325 where: short stacking energy: -271.197 Base-Backbone interact. energy: -0.514 local terms energy: -284.362159 where: bonds (distance) C4'-P energy: -55.944 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -75.250 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -996.431923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.431923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.031923 (E_RNA) where: Base-Base interactions energy: -596.044 where: short stacking energy: -252.806 Base-Backbone interact. energy: -2.056 local terms energy: -284.931230 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -60.478 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -43.334 tors. eta vs tors. theta energy: -68.065 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -971.813151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.813151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.413151 (E_RNA) where: Base-Base interactions energy: -599.549 where: short stacking energy: -266.188 Base-Backbone interact. energy: -0.071 local terms energy: -258.792892 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -75.692 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -856.642443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.642443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.042443 (E_RNA) where: Base-Base interactions energy: -480.535 where: short stacking energy: -211.219 Base-Backbone interact. energy: -0.834 local terms energy: -263.673443 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -61.502 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -833.057469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.057469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.457469 (E_RNA) where: Base-Base interactions energy: -479.358 where: short stacking energy: -217.902 Base-Backbone interact. energy: -0.885 local terms energy: -241.213777 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -56.625 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -68.680 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -812.743201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.743201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.143201 (E_RNA) where: Base-Base interactions energy: -451.238 where: short stacking energy: -198.071 Base-Backbone interact. energy: 0.043 local terms energy: -249.947496 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -728.344517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.344517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.944517 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -176.457 Base-Backbone interact. energy: -1.220 local terms energy: -202.386803 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -702.963072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.963072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.563072 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.394 local terms energy: -193.236483 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1109.019936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.019936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.819936 (E_RNA) where: Base-Base interactions energy: -708.330 where: short stacking energy: -299.966 Base-Backbone interact. energy: -1.830 local terms energy: -283.660100 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -84.121 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1050.969329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.969329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.769329 (E_RNA) where: Base-Base interactions energy: -657.378 where: short stacking energy: -281.677 Base-Backbone interact. energy: -0.566 local terms energy: -277.825291 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -63.551 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -78.893 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1040.201081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.201081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.001081 (E_RNA) where: Base-Base interactions energy: -651.357 where: short stacking energy: -274.538 Base-Backbone interact. energy: -1.202 local terms energy: -272.442281 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -76.947 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -996.108500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.108500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.908500 (E_RNA) where: Base-Base interactions energy: -611.275 where: short stacking energy: -266.931 Base-Backbone interact. energy: 4.069 local terms energy: -273.703087 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -78.508 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -982.396775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.396775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.596775 (E_RNA) where: Base-Base interactions energy: -597.037 where: short stacking energy: -250.943 Base-Backbone interact. energy: 0.767 local terms energy: -276.327016 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -72.693 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -827.877315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.877315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.677315 (E_RNA) where: Base-Base interactions energy: -474.623 where: short stacking energy: -214.028 Base-Backbone interact. energy: -1.114 local terms energy: -236.940722 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -55.350 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -812.259223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.259223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.059223 (E_RNA) where: Base-Base interactions energy: -453.333 where: short stacking energy: -201.855 Base-Backbone interact. energy: -1.376 local terms energy: -242.350150 where: bonds (distance) C4'-P energy: -46.367 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -62.701 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -807.754360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.754360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.554360 (E_RNA) where: Base-Base interactions energy: -479.266 where: short stacking energy: -224.696 Base-Backbone interact. energy: 0.639 local terms energy: -213.927189 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -785.016366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.016366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.416366 (E_RNA) where: Base-Base interactions energy: -423.107 where: short stacking energy: -191.742 Base-Backbone interact. energy: -0.102 local terms energy: -250.207140 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -57.834 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -58.876 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -702.252740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.252740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.452740 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -185.429 Base-Backbone interact. energy: 2.677 local terms energy: -202.673013 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1106.345746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.345746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.945746 (E_RNA) where: Base-Base interactions energy: -699.085 where: short stacking energy: -299.962 Base-Backbone interact. energy: -0.430 local terms energy: -293.431122 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -86.503 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1036.427112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.427112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.227112 (E_RNA) where: Base-Base interactions energy: -635.480 where: short stacking energy: -278.129 Base-Backbone interact. energy: -2.404 local terms energy: -283.343546 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -71.147 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -991.794008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.794008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.594008 (E_RNA) where: Base-Base interactions energy: -597.795 where: short stacking energy: -281.823 Base-Backbone interact. energy: -0.734 local terms energy: -278.064865 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -53.777 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -86.525 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1026.019127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.019127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.419127 (E_RNA) where: Base-Base interactions energy: -635.468 where: short stacking energy: -278.242 Base-Backbone interact. energy: 0.896 local terms energy: -279.847882 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -83.182 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -950.528362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.528362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.128362 (E_RNA) where: Base-Base interactions energy: -564.716 where: short stacking energy: -246.784 Base-Backbone interact. energy: 0.854 local terms energy: -273.266470 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -56.334 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -76.996 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -849.722658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.722658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.322658 (E_RNA) where: Base-Base interactions energy: -493.376 where: short stacking energy: -228.996 Base-Backbone interact. energy: -0.679 local terms energy: -242.267742 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -793.559979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.559979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.959979 (E_RNA) where: Base-Base interactions energy: -453.833 where: short stacking energy: -198.975 Base-Backbone interact. energy: -1.477 local terms energy: -226.649829 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -803.869367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.869367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.469367 (E_RNA) where: Base-Base interactions energy: -478.866 where: short stacking energy: -203.120 Base-Backbone interact. energy: 0.878 local terms energy: -212.481806 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -57.289 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -748.938943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.938943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.738943 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -181.571 Base-Backbone interact. energy: 2.126 local terms energy: -210.638079 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -691.612192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.612192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.212192 (E_RNA) where: Base-Base interactions energy: -380.631 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.482 local terms energy: -197.099300 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1098.119052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.119052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.719052 (E_RNA) where: Base-Base interactions energy: -692.681 where: short stacking energy: -301.997 Base-Backbone interact. energy: -0.941 local terms energy: -291.096751 where: bonds (distance) C4'-P energy: -53.444 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -42.862 tors. eta vs tors. theta energy: -87.285 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1038.267683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.267683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.067683 (E_RNA) where: Base-Base interactions energy: -617.530 where: short stacking energy: -281.849 Base-Backbone interact. energy: 0.502 local terms energy: -306.039726 where: bonds (distance) C4'-P energy: -59.542 bonds (distance) P-C4' energy: -54.881 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -83.070 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -985.120944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.120944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.520944 (E_RNA) where: Base-Base interactions energy: -592.060 where: short stacking energy: -251.264 Base-Backbone interact. energy: -1.056 local terms energy: -280.404219 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -77.831 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1038.326125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.326125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.526125 (E_RNA) where: Base-Base interactions energy: -642.666 where: short stacking energy: -274.757 Base-Backbone interact. energy: 0.121 local terms energy: -285.980818 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -85.501 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -975.079776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.079776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.679776 (E_RNA) where: Base-Base interactions energy: -594.917 where: short stacking energy: -263.571 Base-Backbone interact. energy: -1.661 local terms energy: -265.101375 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -80.361 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -864.354855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.354855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.754855 (E_RNA) where: Base-Base interactions energy: -515.472 where: short stacking energy: -229.329 Base-Backbone interact. energy: -0.303 local terms energy: -236.979245 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -60.598 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -803.529652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.529652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.929652 (E_RNA) where: Base-Base interactions energy: -462.281 where: short stacking energy: -195.728 Base-Backbone interact. energy: -0.956 local terms energy: -228.692069 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -781.449433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.449433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.849433 (E_RNA) where: Base-Base interactions energy: -450.589 where: short stacking energy: -197.054 Base-Backbone interact. energy: -0.616 local terms energy: -218.644375 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -743.214088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.214088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.614088 (E_RNA) where: Base-Base interactions energy: -418.497 where: short stacking energy: -189.311 Base-Backbone interact. energy: -0.243 local terms energy: -212.874454 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -680.491477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.491477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.091477 (E_RNA) where: Base-Base interactions energy: -364.954 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.556 local terms energy: -201.580544 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1068.857090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.857090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.457090 (E_RNA) where: Base-Base interactions energy: -670.390 where: short stacking energy: -279.321 Base-Backbone interact. energy: -2.455 local terms energy: -282.612686 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -44.966 tors. eta vs tors. theta energy: -81.426 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1009.886899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.886899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.086899 (E_RNA) where: Base-Base interactions energy: -629.738 where: short stacking energy: -259.071 Base-Backbone interact. energy: -1.200 local terms energy: -269.148948 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -76.086 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1070.647772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.647772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.247772 (E_RNA) where: Base-Base interactions energy: -665.024 where: short stacking energy: -286.572 Base-Backbone interact. energy: -0.025 local terms energy: -292.198919 where: bonds (distance) C4'-P energy: -50.445 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -85.657 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -983.034678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.034678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.634678 (E_RNA) where: Base-Base interactions energy: -592.413 where: short stacking energy: -277.654 Base-Backbone interact. energy: -1.085 local terms energy: -276.136503 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -55.850 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -84.733 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -982.025169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.025169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.625169 (E_RNA) where: Base-Base interactions energy: -590.474 where: short stacking energy: -263.377 Base-Backbone interact. energy: -0.298 local terms energy: -277.853388 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -79.145 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -879.339606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.339606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.739606 (E_RNA) where: Base-Base interactions energy: -512.520 where: short stacking energy: -232.655 Base-Backbone interact. energy: -0.428 local terms energy: -254.792319 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -822.885944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.885944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.485944 (E_RNA) where: Base-Base interactions energy: -474.675 where: short stacking energy: -209.642 Base-Backbone interact. energy: -1.301 local terms energy: -233.509553 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -65.113 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -780.308676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.308676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.508676 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -191.232 Base-Backbone interact. energy: 1.667 local terms energy: -248.331242 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -41.113 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -725.586786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.586786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.986786 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.496 local terms energy: -214.721407 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -657.009868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.009868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.809868 (E_RNA) where: Base-Base interactions energy: -351.416 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.348 local terms energy: -190.045769 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1109.076915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.076915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.876915 (E_RNA) where: Base-Base interactions energy: -682.531 where: short stacking energy: -286.674 Base-Backbone interact. energy: -1.986 local terms energy: -309.360666 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -64.926 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -86.382 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1064.188741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.188741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.788741 (E_RNA) where: Base-Base interactions energy: -663.271 where: short stacking energy: -290.349 Base-Backbone interact. energy: -0.355 local terms energy: -287.162933 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -88.880 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -994.228913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.228913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.028913 (E_RNA) where: Base-Base interactions energy: -600.503 where: short stacking energy: -265.748 Base-Backbone interact. energy: 1.136 local terms energy: -279.661226 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -985.196172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.196172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.796172 (E_RNA) where: Base-Base interactions energy: -591.492 where: short stacking energy: -265.675 Base-Backbone interact. energy: -1.044 local terms energy: -279.260144 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -44.490 tors. eta vs tors. theta energy: -79.675 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -957.928833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.928833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.528833 (E_RNA) where: Base-Base interactions energy: -571.910 where: short stacking energy: -251.160 Base-Backbone interact. energy: -1.728 local terms energy: -270.891374 where: bonds (distance) C4'-P energy: -53.727 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -42.419 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -874.693655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.693655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.093655 (E_RNA) where: Base-Base interactions energy: -498.751 where: short stacking energy: -239.898 Base-Backbone interact. energy: -1.618 local terms energy: -262.724498 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -70.721 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -822.092085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.092085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.692085 (E_RNA) where: Base-Base interactions energy: -470.414 where: short stacking energy: -216.468 Base-Backbone interact. energy: -0.433 local terms energy: -237.845493 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -66.918 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -789.877849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.877849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.877849 (E_RNA) where: Base-Base interactions energy: -447.597 where: short stacking energy: -212.253 Base-Backbone interact. energy: -0.437 local terms energy: -233.844295 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -739.767216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.767216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.967216 (E_RNA) where: Base-Base interactions energy: -425.049 where: short stacking energy: -185.465 Base-Backbone interact. energy: 5.476 local terms energy: -210.393752 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -681.146254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.146254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.746254 (E_RNA) where: Base-Base interactions energy: -359.358 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.069 local terms energy: -208.319136 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1103.645339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.645339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.845339 (E_RNA) where: Base-Base interactions energy: -695.238 where: short stacking energy: -295.028 Base-Backbone interact. energy: -1.409 local terms energy: -297.197787 where: bonds (distance) C4'-P energy: -57.796 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -60.807 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -83.741 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1056.940337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.940337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.740337 (E_RNA) where: Base-Base interactions energy: -643.628 where: short stacking energy: -271.550 Base-Backbone interact. energy: -0.312 local terms energy: -297.800781 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -61.726 flat angles P-C4'-P energy: -48.054 tors. eta vs tors. theta energy: -75.968 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -989.601893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.601893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.401893 (E_RNA) where: Base-Base interactions energy: -593.749 where: short stacking energy: -245.462 Base-Backbone interact. energy: -1.275 local terms energy: -279.378266 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -78.519 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -966.598627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.598627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.998627 (E_RNA) where: Base-Base interactions energy: -577.370 where: short stacking energy: -246.084 Base-Backbone interact. energy: -2.872 local terms energy: -274.755869 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -937.640896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.640896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.440896 (E_RNA) where: Base-Base interactions energy: -569.769 where: short stacking energy: -262.058 Base-Backbone interact. energy: -0.291 local terms energy: -252.380220 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -67.720 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -857.091192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.091192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.691192 (E_RNA) where: Base-Base interactions energy: -488.524 where: short stacking energy: -237.099 Base-Backbone interact. energy: -0.795 local terms energy: -254.372179 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -69.380 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -822.933347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.933347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.333347 (E_RNA) where: Base-Base interactions energy: -464.030 where: short stacking energy: -203.874 Base-Backbone interact. energy: -1.048 local terms energy: -246.255480 where: bonds (distance) C4'-P energy: -53.602 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -53.634 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -782.505779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.505779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.905779 (E_RNA) where: Base-Base interactions energy: -450.370 where: short stacking energy: -185.126 Base-Backbone interact. energy: -0.517 local terms energy: -220.019377 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -728.487577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.487577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.687577 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -183.410 Base-Backbone interact. energy: -0.642 local terms energy: -218.262197 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -720.887065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.887065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.487065 (E_RNA) where: Base-Base interactions energy: -398.066 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.848 local terms energy: -208.572480 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1107.536624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.536624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.136624 (E_RNA) where: Base-Base interactions energy: -693.418 where: short stacking energy: -294.632 Base-Backbone interact. energy: -1.791 local terms energy: -298.927825 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -62.637 flat angles C4'-P-C4' energy: -58.190 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -85.552 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1052.236049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.236049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.836049 (E_RNA) where: Base-Base interactions energy: -658.722 where: short stacking energy: -273.751 Base-Backbone interact. energy: -1.142 local terms energy: -278.972006 where: bonds (distance) C4'-P energy: -50.376 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -61.229 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -81.604 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1006.754068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.754068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.354068 (E_RNA) where: Base-Base interactions energy: -601.558 where: short stacking energy: -261.816 Base-Backbone interact. energy: -1.380 local terms energy: -290.415741 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -82.335 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -963.530854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.530854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.130854 (E_RNA) where: Base-Base interactions energy: -585.702 where: short stacking energy: -243.977 Base-Backbone interact. energy: -2.338 local terms energy: -262.091524 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -74.273 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -953.299003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.299003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.899003 (E_RNA) where: Base-Base interactions energy: -568.233 where: short stacking energy: -251.166 Base-Backbone interact. energy: 1.466 local terms energy: -273.131348 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -61.933 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -72.809 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -849.044556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.044556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.844556 (E_RNA) where: Base-Base interactions energy: -481.248 where: short stacking energy: -202.564 Base-Backbone interact. energy: -1.173 local terms energy: -251.423575 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -58.521 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -826.265310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.265310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.065310 (E_RNA) where: Base-Base interactions energy: -470.875 where: short stacking energy: -190.540 Base-Backbone interact. energy: 0.495 local terms energy: -240.685184 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -52.663 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -841.482507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.482507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.282507 (E_RNA) where: Base-Base interactions energy: -480.351 where: short stacking energy: -215.431 Base-Backbone interact. energy: 0.478 local terms energy: -246.409413 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -57.723 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -707.782695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.782695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.382695 (E_RNA) where: Base-Base interactions energy: -380.746 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.694 local terms energy: -212.942504 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -687.492685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.492685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.892685 (E_RNA) where: Base-Base interactions energy: -388.000 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.743 local terms energy: -187.149939 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1082.113560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.113560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.913560 (E_RNA) where: Base-Base interactions energy: -668.023 where: short stacking energy: -277.371 Base-Backbone interact. energy: -0.450 local terms energy: -298.440186 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -88.918 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1070.913527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.913527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.113527 (E_RNA) where: Base-Base interactions energy: -677.034 where: short stacking energy: -284.324 Base-Backbone interact. energy: -1.130 local terms energy: -282.949578 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -58.367 flat angles P-C4'-P energy: -44.415 tors. eta vs tors. theta energy: -80.808 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1023.340014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.340014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.140014 (E_RNA) where: Base-Base interactions energy: -628.570 where: short stacking energy: -295.077 Base-Backbone interact. energy: 1.637 local terms energy: -281.206868 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -81.803 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -968.743962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.743962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.543962 (E_RNA) where: Base-Base interactions energy: -584.866 where: short stacking energy: -246.150 Base-Backbone interact. energy: -1.061 local terms energy: -267.617529 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -68.367 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -968.726282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.726282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.526282 (E_RNA) where: Base-Base interactions energy: -583.813 where: short stacking energy: -246.616 Base-Backbone interact. energy: 1.756 local terms energy: -271.469766 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -57.146 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -72.711 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -867.442578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.442578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.042578 (E_RNA) where: Base-Base interactions energy: -489.773 where: short stacking energy: -222.855 Base-Backbone interact. energy: -0.434 local terms energy: -263.835816 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -66.846 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -859.931244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.931244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.331244 (E_RNA) where: Base-Base interactions energy: -491.750 where: short stacking energy: -214.131 Base-Backbone interact. energy: -2.088 local terms energy: -254.494054 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -56.724 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -780.521690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.521690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.321690 (E_RNA) where: Base-Base interactions energy: -447.482 where: short stacking energy: -198.802 Base-Backbone interact. energy: -0.832 local terms energy: -217.007850 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -720.408633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.408633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.608633 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -169.010 Base-Backbone interact. energy: -1.175 local terms energy: -212.136581 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -697.159884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.159884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.959884 (E_RNA) where: Base-Base interactions energy: -370.815 where: short stacking energy: -152.481 Base-Backbone interact. energy: -1.317 local terms energy: -209.827830 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1066.122908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.122908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.922908 (E_RNA) where: Base-Base interactions energy: -654.733 where: short stacking energy: -291.487 Base-Backbone interact. energy: 0.158 local terms energy: -296.347796 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -60.447 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -87.105 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1089.113582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.113582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.913582 (E_RNA) where: Base-Base interactions energy: -688.256 where: short stacking energy: -291.019 Base-Backbone interact. energy: 1.118 local terms energy: -286.775329 where: bonds (distance) C4'-P energy: -58.296 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -84.685 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1025.137043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.137043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.937043 (E_RNA) where: Base-Base interactions energy: -640.017 where: short stacking energy: -279.049 Base-Backbone interact. energy: -0.602 local terms energy: -269.318131 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -80.444 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -965.967555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.967555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.567555 (E_RNA) where: Base-Base interactions energy: -583.305 where: short stacking energy: -265.041 Base-Backbone interact. energy: -0.792 local terms energy: -268.470643 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -952.447380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.447380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.047380 (E_RNA) where: Base-Base interactions energy: -590.209 where: short stacking energy: -249.165 Base-Backbone interact. energy: -0.827 local terms energy: -248.010878 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -72.615 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -890.962420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.962420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.362420 (E_RNA) where: Base-Base interactions energy: -523.190 where: short stacking energy: -230.433 Base-Backbone interact. energy: -1.290 local terms energy: -254.882804 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -61.368 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -861.011205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.011205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.811205 (E_RNA) where: Base-Base interactions energy: -510.003 where: short stacking energy: -216.444 Base-Backbone interact. energy: -0.701 local terms energy: -235.107389 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -54.250 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -752.427680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.427680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.027680 (E_RNA) where: Base-Base interactions energy: -441.610 where: short stacking energy: -208.332 Base-Backbone interact. energy: -0.169 local terms energy: -197.248404 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -740.080029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.080029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.680029 (E_RNA) where: Base-Base interactions energy: -406.721 where: short stacking energy: -178.511 Base-Backbone interact. energy: -0.157 local terms energy: -219.801162 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -42.910 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -705.521709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.521709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.721709 (E_RNA) where: Base-Base interactions energy: -391.925 where: short stacking energy: -177.710 Base-Backbone interact. energy: -0.660 local terms energy: -203.136231 where: bonds (distance) C4'-P energy: -42.142 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1090.688661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.688661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.488661 (E_RNA) where: Base-Base interactions energy: -673.820 where: short stacking energy: -284.851 Base-Backbone interact. energy: -2.925 local terms energy: -298.743382 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -86.449 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1057.417249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.417249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.217249 (E_RNA) where: Base-Base interactions energy: -659.526 where: short stacking energy: -269.063 Base-Backbone interact. energy: 0.502 local terms energy: -283.194124 where: bonds (distance) C4'-P energy: -54.711 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -78.135 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -986.300845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.300845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.900845 (E_RNA) where: Base-Base interactions energy: -611.414 where: short stacking energy: -252.995 Base-Backbone interact. energy: -0.401 local terms energy: -261.085934 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -75.886 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -991.736095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.736095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.736095 (E_RNA) where: Base-Base interactions energy: -599.750 where: short stacking energy: -286.174 Base-Backbone interact. energy: -0.054 local terms energy: -283.932628 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -86.089 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -930.110582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.110582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.910582 (E_RNA) where: Base-Base interactions energy: -556.646 where: short stacking energy: -247.498 Base-Backbone interact. energy: -0.862 local terms energy: -257.402295 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -933.946241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.946241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.746241 (E_RNA) where: Base-Base interactions energy: -546.583 where: short stacking energy: -248.084 Base-Backbone interact. energy: -0.036 local terms energy: -272.127277 where: bonds (distance) C4'-P energy: -58.137 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -70.075 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -782.290181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.290181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.690181 (E_RNA) where: Base-Base interactions energy: -448.188 where: short stacking energy: -203.088 Base-Backbone interact. energy: -0.581 local terms energy: -221.921289 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -813.388970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.388970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.788970 (E_RNA) where: Base-Base interactions energy: -467.867 where: short stacking energy: -216.285 Base-Backbone interact. energy: -0.469 local terms energy: -233.452284 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -724.125652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.125652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.525652 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -165.825 Base-Backbone interact. energy: -1.574 local terms energy: -203.079525 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -36.849 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -679.519805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.519805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.119805 (E_RNA) where: Base-Base interactions energy: -370.794 where: short stacking energy: -163.028 Base-Backbone interact. energy: 0.726 local terms energy: -196.052204 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -39.550 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1099.661465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.661465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.461465 (E_RNA) where: Base-Base interactions energy: -680.902 where: short stacking energy: -294.277 Base-Backbone interact. energy: -1.433 local terms energy: -302.126228 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -62.099 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -83.923 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1044.668785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.668785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.268785 (E_RNA) where: Base-Base interactions energy: -642.510 where: short stacking energy: -274.488 Base-Backbone interact. energy: -1.859 local terms energy: -286.899433 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -67.360 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -82.085 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -996.808966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.808966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.608966 (E_RNA) where: Base-Base interactions energy: -613.511 where: short stacking energy: -262.675 Base-Backbone interact. energy: 1.478 local terms energy: -269.576141 where: bonds (distance) C4'-P energy: -48.836 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -977.003813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.003813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.803813 (E_RNA) where: Base-Base interactions energy: -602.806 where: short stacking energy: -255.414 Base-Backbone interact. energy: -0.444 local terms energy: -258.554750 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -75.514 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -919.372714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.372714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.772714 (E_RNA) where: Base-Base interactions energy: -560.761 where: short stacking energy: -255.436 Base-Backbone interact. energy: -0.576 local terms energy: -246.435862 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -964.074544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.074544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.874544 (E_RNA) where: Base-Base interactions energy: -573.521 where: short stacking energy: -251.805 Base-Backbone interact. energy: -0.763 local terms energy: -274.589807 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -77.873 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -757.852447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.852447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.652447 (E_RNA) where: Base-Base interactions energy: -405.096 where: short stacking energy: -180.868 Base-Backbone interact. energy: -1.061 local terms energy: -236.495601 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -826.739561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.739561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.939561 (E_RNA) where: Base-Base interactions energy: -476.888 where: short stacking energy: -202.400 Base-Backbone interact. energy: -0.984 local terms energy: -239.067779 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -698.007355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.007355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407355 (E_RNA) where: Base-Base interactions energy: -373.545 where: short stacking energy: -182.632 Base-Backbone interact. energy: -0.894 local terms energy: -211.967614 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -57.220 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -687.679451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.679451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.279451 (E_RNA) where: Base-Base interactions energy: -373.027 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.518 local terms energy: -200.734573 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1091.453181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.453181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.253181 (E_RNA) where: Base-Base interactions energy: -674.104 where: short stacking energy: -294.136 Base-Backbone interact. energy: 0.363 local terms energy: -302.512679 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -84.707 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1057.880687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.880687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.480687 (E_RNA) where: Base-Base interactions energy: -654.302 where: short stacking energy: -286.849 Base-Backbone interact. energy: 0.252 local terms energy: -290.430958 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -64.431 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -79.063 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -994.224502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.224502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.624502 (E_RNA) where: Base-Base interactions energy: -601.936 where: short stacking energy: -249.503 Base-Backbone interact. energy: -0.937 local terms energy: -279.751309 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -50.138 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -80.897 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -978.992510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.992510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.792510 (E_RNA) where: Base-Base interactions energy: -588.697 where: short stacking energy: -253.176 Base-Backbone interact. energy: 0.376 local terms energy: -275.471543 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -78.414 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -963.061099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.061099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.061099 (E_RNA) where: Base-Base interactions energy: -593.570 where: short stacking energy: -262.726 Base-Backbone interact. energy: -1.603 local terms energy: -259.887772 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -79.030 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -900.292528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.292528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.892528 (E_RNA) where: Base-Base interactions energy: -534.192 where: short stacking energy: -236.472 Base-Backbone interact. energy: -0.426 local terms energy: -252.273897 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -845.293980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.293980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.893980 (E_RNA) where: Base-Base interactions energy: -471.488 where: short stacking energy: -217.565 Base-Backbone interact. energy: -1.092 local terms energy: -259.314235 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -63.794 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -739.235874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.235874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.235874 (E_RNA) where: Base-Base interactions energy: -413.250 where: short stacking energy: -189.078 Base-Backbone interact. energy: -1.370 local terms energy: -216.616513 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -679.807815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.807815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407815 (E_RNA) where: Base-Base interactions energy: -364.136 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.560 local terms energy: -201.711685 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -678.044751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.044751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.444751 (E_RNA) where: Base-Base interactions energy: -355.786 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.614 local terms energy: -210.044368 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1090.126267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.126267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.726267 (E_RNA) where: Base-Base interactions energy: -673.034 where: short stacking energy: -293.087 Base-Backbone interact. energy: -1.230 local terms energy: -302.462284 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -83.783 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1052.994809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.994809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.394809 (E_RNA) where: Base-Base interactions energy: -651.689 where: short stacking energy: -279.355 Base-Backbone interact. energy: -1.268 local terms energy: -288.437900 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -55.734 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -87.110 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1008.413093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.413093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.213093 (E_RNA) where: Base-Base interactions energy: -610.526 where: short stacking energy: -252.894 Base-Backbone interact. energy: -0.799 local terms energy: -281.888235 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -54.761 flat angles C4'-P-C4' energy: -63.497 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -76.060 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -996.348613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.348613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.148613 (E_RNA) where: Base-Base interactions energy: -607.535 where: short stacking energy: -268.876 Base-Backbone interact. energy: -1.407 local terms energy: -272.206853 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -42.647 tors. eta vs tors. theta energy: -77.762 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -937.149559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.149559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.949559 (E_RNA) where: Base-Base interactions energy: -582.837 where: short stacking energy: -248.451 Base-Backbone interact. energy: -0.238 local terms energy: -238.874692 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -67.071 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -923.920710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.920710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.320710 (E_RNA) where: Base-Base interactions energy: -575.497 where: short stacking energy: -253.519 Base-Backbone interact. energy: -1.769 local terms energy: -235.054804 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -51.723 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -61.419 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -859.678162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.678162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.278162 (E_RNA) where: Base-Base interactions energy: -508.209 where: short stacking energy: -217.353 Base-Backbone interact. energy: -1.000 local terms energy: -237.069610 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -757.928195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.928195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.128195 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -187.945 Base-Backbone interact. energy: -0.815 local terms energy: -214.939921 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -717.355337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.355337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.755337 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -188.576 Base-Backbone interact. energy: -0.214 local terms energy: -204.950296 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -729.160739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.160739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.560739 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -178.617 Base-Backbone interact. energy: -0.600 local terms energy: -212.975912 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1090.033452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.033452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.833452 (E_RNA) where: Base-Base interactions energy: -674.267 where: short stacking energy: -284.843 Base-Backbone interact. energy: -0.673 local terms energy: -299.894192 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -85.895 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1067.426773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.426773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.226773 (E_RNA) where: Base-Base interactions energy: -654.665 where: short stacking energy: -293.016 Base-Backbone interact. energy: -2.316 local terms energy: -295.245582 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -86.831 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1022.016679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.016679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.616679 (E_RNA) where: Base-Base interactions energy: -598.023 where: short stacking energy: -275.792 Base-Backbone interact. energy: -0.344 local terms energy: -310.249268 where: bonds (distance) C4'-P energy: -59.214 bonds (distance) P-C4' energy: -58.144 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -81.152 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -984.546873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.546873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.346873 (E_RNA) where: Base-Base interactions energy: -590.707 where: short stacking energy: -263.550 Base-Backbone interact. energy: -1.521 local terms energy: -277.119408 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -59.675 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -79.512 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -946.975005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.975005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.775005 (E_RNA) where: Base-Base interactions energy: -583.927 where: short stacking energy: -247.961 Base-Backbone interact. energy: 0.104 local terms energy: -247.952748 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -70.403 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -925.494577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.494577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.094577 (E_RNA) where: Base-Base interactions energy: -557.496 where: short stacking energy: -253.961 Base-Backbone interact. energy: -0.076 local terms energy: -254.522421 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -69.076 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -857.623262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.623262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.223262 (E_RNA) where: Base-Base interactions energy: -507.019 where: short stacking energy: -221.533 Base-Backbone interact. energy: -1.322 local terms energy: -235.882309 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -60.075 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -743.793765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.793765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.993765 (E_RNA) where: Base-Base interactions energy: -407.175 where: short stacking energy: -186.084 Base-Backbone interact. energy: -0.659 local terms energy: -226.159988 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -770.096707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.096707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.296707 (E_RNA) where: Base-Base interactions energy: -453.121 where: short stacking energy: -212.295 Base-Backbone interact. energy: -0.490 local terms energy: -206.685674 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -698.644430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.644430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.244430 (E_RNA) where: Base-Base interactions energy: -376.917 where: short stacking energy: -175.335 Base-Backbone interact. energy: -1.059 local terms energy: -207.268405 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1097.180210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.180210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.780210 (E_RNA) where: Base-Base interactions energy: -663.942 where: short stacking energy: -278.928 Base-Backbone interact. energy: 1.042 local terms energy: -320.880509 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -61.115 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -50.118 tors. eta vs tors. theta energy: -89.001 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1055.420383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.420383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.220383 (E_RNA) where: Base-Base interactions energy: -657.085 where: short stacking energy: -281.802 Base-Backbone interact. energy: -1.781 local terms energy: -281.353794 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -59.488 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -82.155 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1034.186546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.186546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.786546 (E_RNA) where: Base-Base interactions energy: -629.433 where: short stacking energy: -279.266 Base-Backbone interact. energy: -2.319 local terms energy: -289.034205 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -66.895 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -78.474 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -975.559588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.559588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.959588 (E_RNA) where: Base-Base interactions energy: -591.873 where: short stacking energy: -274.938 Base-Backbone interact. energy: -1.641 local terms energy: -270.445843 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -79.272 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -953.980646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.980646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.780646 (E_RNA) where: Base-Base interactions energy: -581.548 where: short stacking energy: -250.420 Base-Backbone interact. energy: 2.611 local terms energy: -259.843646 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -879.530357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.530357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.130357 (E_RNA) where: Base-Base interactions energy: -514.493 where: short stacking energy: -221.131 Base-Backbone interact. energy: -1.079 local terms energy: -250.558226 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -62.539 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -839.913562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.913562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.313562 (E_RNA) where: Base-Base interactions energy: -491.556 where: short stacking energy: -229.067 Base-Backbone interact. energy: -0.027 local terms energy: -236.730127 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -64.324 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -741.930259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.930259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.330259 (E_RNA) where: Base-Base interactions energy: -404.737 where: short stacking energy: -188.825 Base-Backbone interact. energy: -0.467 local terms energy: -225.126451 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -762.882957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.882957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.282957 (E_RNA) where: Base-Base interactions energy: -424.638 where: short stacking energy: -198.220 Base-Backbone interact. energy: -1.063 local terms energy: -225.582044 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -700.548209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.548209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.148209 (E_RNA) where: Base-Base interactions energy: -378.217 where: short stacking energy: -156.731 Base-Backbone interact. energy: -1.530 local terms energy: -207.401311 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1097.780263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.780263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.580263 (E_RNA) where: Base-Base interactions energy: -692.368 where: short stacking energy: -305.818 Base-Backbone interact. energy: -0.927 local terms energy: -289.285199 where: bonds (distance) C4'-P energy: -55.966 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -90.295 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1069.576299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.576299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.176299 (E_RNA) where: Base-Base interactions energy: -679.307 where: short stacking energy: -290.842 Base-Backbone interact. energy: -0.888 local terms energy: -275.981248 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -64.805 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -76.458 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1010.357344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.357344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.957344 (E_RNA) where: Base-Base interactions energy: -610.940 where: short stacking energy: -266.459 Base-Backbone interact. energy: -1.049 local terms energy: -284.967742 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -76.135 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -969.234346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.234346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.034346 (E_RNA) where: Base-Base interactions energy: -576.915 where: short stacking energy: -248.850 Base-Backbone interact. energy: -0.642 local terms energy: -276.477592 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -65.055 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -71.568 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -975.302334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.302334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.102334 (E_RNA) where: Base-Base interactions energy: -584.590 where: short stacking energy: -252.866 Base-Backbone interact. energy: -0.490 local terms energy: -275.022312 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -45.599 tors. eta vs tors. theta energy: -75.943 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -867.736199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.736199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.336199 (E_RNA) where: Base-Base interactions energy: -498.844 where: short stacking energy: -231.181 Base-Backbone interact. energy: -2.014 local terms energy: -253.478021 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -65.493 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -845.230528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.230528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.830528 (E_RNA) where: Base-Base interactions energy: -489.176 where: short stacking energy: -217.738 Base-Backbone interact. energy: -2.818 local terms energy: -239.836617 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -69.384 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -741.441191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.441191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.841191 (E_RNA) where: Base-Base interactions energy: -423.247 where: short stacking energy: -188.568 Base-Backbone interact. energy: -1.626 local terms energy: -204.968551 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -757.399337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.399337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.999337 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -174.750 Base-Backbone interact. energy: 1.741 local terms energy: -227.567800 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -688.306114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.306114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.906114 (E_RNA) where: Base-Base interactions energy: -384.274 where: short stacking energy: -176.197 Base-Backbone interact. energy: -0.271 local terms energy: -190.361187 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1100.707532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.707532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.307532 (E_RNA) where: Base-Base interactions energy: -686.043 where: short stacking energy: -287.690 Base-Backbone interact. energy: -0.540 local terms energy: -300.724659 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -53.552 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -89.243 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1055.717079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.717079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.517079 (E_RNA) where: Base-Base interactions energy: -645.984 where: short stacking energy: -273.277 Base-Backbone interact. energy: -3.393 local terms energy: -291.139854 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -82.414 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1007.591137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.591137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.391137 (E_RNA) where: Base-Base interactions energy: -598.809 where: short stacking energy: -270.847 Base-Backbone interact. energy: -0.736 local terms energy: -292.845907 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -45.594 tors. eta vs tors. theta energy: -79.925 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -985.279507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.279507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.079507 (E_RNA) where: Base-Base interactions energy: -593.279 where: short stacking energy: -254.899 Base-Backbone interact. energy: 0.587 local terms energy: -277.387806 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -75.353 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -962.451900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.451900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.651900 (E_RNA) where: Base-Base interactions energy: -590.170 where: short stacking energy: -259.241 Base-Backbone interact. energy: 1.074 local terms energy: -263.555501 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -73.301 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -863.039472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.039472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.639472 (E_RNA) where: Base-Base interactions energy: -509.736 where: short stacking energy: -233.807 Base-Backbone interact. energy: -1.011 local terms energy: -238.892950 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -832.875073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.875073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.675073 (E_RNA) where: Base-Base interactions energy: -481.942 where: short stacking energy: -221.638 Base-Backbone interact. energy: -0.793 local terms energy: -234.940058 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -776.266802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.266802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.866802 (E_RNA) where: Base-Base interactions energy: -420.334 where: short stacking energy: -179.216 Base-Backbone interact. energy: -0.851 local terms energy: -241.681173 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -42.282 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -755.142499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.142499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.942499 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -197.849 Base-Backbone interact. energy: 0.272 local terms energy: -211.257637 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -682.697484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.697484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.497484 (E_RNA) where: Base-Base interactions energy: -350.882 where: short stacking energy: -150.129 Base-Backbone interact. energy: 3.061 local terms energy: -228.676339 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1088.138489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.138489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.738489 (E_RNA) where: Base-Base interactions energy: -662.007 where: short stacking energy: -289.280 Base-Backbone interact. energy: -0.502 local terms energy: -312.229479 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -45.785 tors. eta vs tors. theta energy: -88.158 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1057.632458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.632458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.632458 (E_RNA) where: Base-Base interactions energy: -661.896 where: short stacking energy: -282.195 Base-Backbone interact. energy: 1.368 local terms energy: -289.104402 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -77.653 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1006.198145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.198145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.998145 (E_RNA) where: Base-Base interactions energy: -607.882 where: short stacking energy: -260.525 Base-Backbone interact. energy: -0.285 local terms energy: -282.831042 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -79.978 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -993.375446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.375446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.975446 (E_RNA) where: Base-Base interactions energy: -618.289 where: short stacking energy: -275.033 Base-Backbone interact. energy: -1.759 local terms energy: -259.927632 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -36.371 flat angles C4'-P-C4' energy: -60.842 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -82.383 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -941.118099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.118099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.718099 (E_RNA) where: Base-Base interactions energy: -587.787 where: short stacking energy: -249.822 Base-Backbone interact. energy: 0.618 local terms energy: -240.549286 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -68.832 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -848.853481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.853481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.053481 (E_RNA) where: Base-Base interactions energy: -494.476 where: short stacking energy: -216.017 Base-Backbone interact. energy: -1.740 local terms energy: -242.837231 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -835.358543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.358543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.758543 (E_RNA) where: Base-Base interactions energy: -476.793 where: short stacking energy: -212.462 Base-Backbone interact. energy: -0.291 local terms energy: -246.674878 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -67.410 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -780.397464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.397464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.997464 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -197.104 Base-Backbone interact. energy: -0.162 local terms energy: -246.380694 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -57.070 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -684.332399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.332399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.732399 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -164.826 Base-Backbone interact. energy: 1.185 local terms energy: -202.153615 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -718.444410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.444410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644410 (E_RNA) where: Base-Base interactions energy: -398.759 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.759 local terms energy: -209.126805 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1088.494204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.494204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.294204 (E_RNA) where: Base-Base interactions energy: -674.569 where: short stacking energy: -286.793 Base-Backbone interact. energy: -0.914 local terms energy: -297.812091 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -60.295 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -85.881 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1058.701356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.701356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.101356 (E_RNA) where: Base-Base interactions energy: -655.118 where: short stacking energy: -265.285 Base-Backbone interact. energy: -0.991 local terms energy: -290.991934 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -61.948 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -82.665 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1017.618595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.618595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.018595 (E_RNA) where: Base-Base interactions energy: -615.278 where: short stacking energy: -264.914 Base-Backbone interact. energy: 0.387 local terms energy: -291.128243 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -77.223 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -967.171992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.171992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.971992 (E_RNA) where: Base-Base interactions energy: -590.477 where: short stacking energy: -245.478 Base-Backbone interact. energy: 0.689 local terms energy: -262.184123 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -65.363 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -957.826516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.826516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.426516 (E_RNA) where: Base-Base interactions energy: -583.862 where: short stacking energy: -252.459 Base-Backbone interact. energy: -0.609 local terms energy: -259.955930 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -68.631 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -858.130208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.130208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.530208 (E_RNA) where: Base-Base interactions energy: -500.776 where: short stacking energy: -216.479 Base-Backbone interact. energy: 0.052 local terms energy: -245.806180 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -818.351412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.351412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.951412 (E_RNA) where: Base-Base interactions energy: -474.542 where: short stacking energy: -212.836 Base-Backbone interact. energy: -0.788 local terms energy: -229.621145 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -687.374661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.374661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.774661 (E_RNA) where: Base-Base interactions energy: -363.420 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.753 local terms energy: -211.602242 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -732.095800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.095800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.495800 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -185.972 Base-Backbone interact. energy: -0.521 local terms energy: -205.284290 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -688.216359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.216359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.016359 (E_RNA) where: Base-Base interactions energy: -356.220 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.828 local terms energy: -215.967879 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1098.530814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.530814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.330814 (E_RNA) where: Base-Base interactions energy: -676.700 where: short stacking energy: -289.677 Base-Backbone interact. energy: -0.753 local terms energy: -305.878449 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -59.664 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -43.844 tors. eta vs tors. theta energy: -89.210 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1053.979370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.979370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.379370 (E_RNA) where: Base-Base interactions energy: -650.863 where: short stacking energy: -275.053 Base-Backbone interact. energy: -1.145 local terms energy: -290.371386 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -80.546 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1005.206718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.206718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.806718 (E_RNA) where: Base-Base interactions energy: -610.676 where: short stacking energy: -279.797 Base-Backbone interact. energy: -0.642 local terms energy: -280.488856 where: bonds (distance) C4'-P energy: -52.299 bonds (distance) P-C4' energy: -61.898 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -85.249 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -945.426665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.426665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.026665 (E_RNA) where: Base-Base interactions energy: -578.203 where: short stacking energy: -243.603 Base-Backbone interact. energy: 0.661 local terms energy: -254.485011 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -65.416 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -960.750208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.750208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.550208 (E_RNA) where: Base-Base interactions energy: -580.478 where: short stacking energy: -261.287 Base-Backbone interact. energy: -0.760 local terms energy: -264.312134 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -64.347 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -78.748 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -858.074700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.074700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.674700 (E_RNA) where: Base-Base interactions energy: -495.075 where: short stacking energy: -219.910 Base-Backbone interact. energy: -1.584 local terms energy: -248.015843 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -54.286 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -833.852050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.852050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.252050 (E_RNA) where: Base-Base interactions energy: -486.808 where: short stacking energy: -199.917 Base-Backbone interact. energy: -0.205 local terms energy: -235.238798 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -51.159 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -730.296810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.296810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.096810 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -183.885 Base-Backbone interact. energy: -0.610 local terms energy: -217.090487 where: bonds (distance) C4'-P energy: -44.338 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -701.105632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.105632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905632 (E_RNA) where: Base-Base interactions energy: -383.894 where: short stacking energy: -180.563 Base-Backbone interact. energy: -0.494 local terms energy: -201.517085 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -714.176151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.176151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.376151 (E_RNA) where: Base-Base interactions energy: -382.846 where: short stacking energy: -173.169 Base-Backbone interact. energy: 0.260 local terms energy: -221.789949 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1093.750222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.750222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.550222 (E_RNA) where: Base-Base interactions energy: -687.355 where: short stacking energy: -287.669 Base-Backbone interact. energy: -0.392 local terms energy: -290.803040 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -89.505 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1059.662185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.662185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.262185 (E_RNA) where: Base-Base interactions energy: -654.815 where: short stacking energy: -274.014 Base-Backbone interact. energy: -1.744 local terms energy: -289.703736 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -61.533 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -80.624 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1026.893841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.893841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.693841 (E_RNA) where: Base-Base interactions energy: -615.699 where: short stacking energy: -270.824 Base-Backbone interact. energy: -1.955 local terms energy: -294.039523 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -59.299 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -76.981 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -958.413284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.413284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.013284 (E_RNA) where: Base-Base interactions energy: -579.564 where: short stacking energy: -255.883 Base-Backbone interact. energy: 0.982 local terms energy: -266.431416 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -51.822 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -74.340 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -956.201223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.201223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.001223 (E_RNA) where: Base-Base interactions energy: -570.143 where: short stacking energy: -256.134 Base-Backbone interact. energy: -1.946 local terms energy: -268.912044 where: bonds (distance) C4'-P energy: -51.168 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -58.858 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -80.795 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -819.877973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.877973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.477973 (E_RNA) where: Base-Base interactions energy: -470.172 where: short stacking energy: -227.434 Base-Backbone interact. energy: 2.443 local terms energy: -238.748987 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -803.617389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.617389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.417389 (E_RNA) where: Base-Base interactions energy: -452.960 where: short stacking energy: -184.629 Base-Backbone interact. energy: -0.721 local terms energy: -234.736085 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -745.403763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.403763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.203763 (E_RNA) where: Base-Base interactions energy: -417.940 where: short stacking energy: -186.052 Base-Backbone interact. energy: -0.828 local terms energy: -211.435255 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -38.305 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -732.072142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.072142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.672142 (E_RNA) where: Base-Base interactions energy: -410.704 where: short stacking energy: -188.250 Base-Backbone interact. energy: 1.133 local terms energy: -209.100810 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -708.446262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.446262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.446262 (E_RNA) where: Base-Base interactions energy: -380.144 where: short stacking energy: -179.886 Base-Backbone interact. energy: -1.672 local terms energy: -218.629417 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1100.777266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.777266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.377266 (E_RNA) where: Base-Base interactions energy: -683.877 where: short stacking energy: -305.782 Base-Backbone interact. energy: -0.354 local terms energy: -303.146342 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -60.222 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -88.059 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1058.739552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.739552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.539552 (E_RNA) where: Base-Base interactions energy: -652.651 where: short stacking energy: -266.315 Base-Backbone interact. energy: -1.117 local terms energy: -289.771151 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -77.812 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1038.655722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.655722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.255722 (E_RNA) where: Base-Base interactions energy: -639.375 where: short stacking energy: -274.931 Base-Backbone interact. energy: 1.925 local terms energy: -287.805898 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -65.904 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -86.725 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -985.158387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.158387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.958387 (E_RNA) where: Base-Base interactions energy: -601.258 where: short stacking energy: -250.449 Base-Backbone interact. energy: 1.483 local terms energy: -270.183687 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -68.674 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -932.671792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.671792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.671792 (E_RNA) where: Base-Base interactions energy: -553.357 where: short stacking energy: -247.712 Base-Backbone interact. energy: -0.801 local terms energy: -270.514672 where: bonds (distance) C4'-P energy: -51.805 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -71.750 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -840.450496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.450496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.050496 (E_RNA) where: Base-Base interactions energy: -482.812 where: short stacking energy: -212.675 Base-Backbone interact. energy: -0.416 local terms energy: -243.822063 where: bonds (distance) C4'-P energy: -51.970 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -59.411 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -815.334379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.334379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.134379 (E_RNA) where: Base-Base interactions energy: -448.094 where: short stacking energy: -208.022 Base-Backbone interact. energy: -0.404 local terms energy: -251.635726 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -55.274 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -760.197792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.197792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.397792 (E_RNA) where: Base-Base interactions energy: -455.202 where: short stacking energy: -207.565 Base-Backbone interact. energy: -0.913 local terms energy: -194.283220 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -712.522948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.522948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122948 (E_RNA) where: Base-Base interactions energy: -394.732 where: short stacking energy: -184.923 Base-Backbone interact. energy: -0.675 local terms energy: -203.715938 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -721.891617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.891617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.291617 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -181.353 Base-Backbone interact. energy: 0.227 local terms energy: -196.388139 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1103.159502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.159502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.759502 (E_RNA) where: Base-Base interactions energy: -691.806 where: short stacking energy: -295.532 Base-Backbone interact. energy: -0.107 local terms energy: -297.846498 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -57.480 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -86.597 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1058.397629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.397629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.197629 (E_RNA) where: Base-Base interactions energy: -638.804 where: short stacking energy: -297.899 Base-Backbone interact. energy: -0.925 local terms energy: -303.468163 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -64.340 flat angles P-C4'-P energy: -41.205 tors. eta vs tors. theta energy: -87.628 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1038.403860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.403860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.803860 (E_RNA) where: Base-Base interactions energy: -635.454 where: short stacking energy: -263.152 Base-Backbone interact. energy: -0.153 local terms energy: -291.197030 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -65.784 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -78.676 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -987.696516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.696516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.896516 (E_RNA) where: Base-Base interactions energy: -599.587 where: short stacking energy: -255.425 Base-Backbone interact. energy: 1.295 local terms energy: -279.604550 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -72.333 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -955.476895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.476895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.076895 (E_RNA) where: Base-Base interactions energy: -581.733 where: short stacking energy: -255.929 Base-Backbone interact. energy: -0.875 local terms energy: -259.469061 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -75.830 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -899.251983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.251983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.051983 (E_RNA) where: Base-Base interactions energy: -522.121 where: short stacking energy: -224.364 Base-Backbone interact. energy: -1.014 local terms energy: -260.916787 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -71.078 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -829.611396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.611396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.011396 (E_RNA) where: Base-Base interactions energy: -493.986 where: short stacking energy: -219.070 Base-Backbone interact. energy: 4.524 local terms energy: -228.549620 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -710.709535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.709535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.309535 (E_RNA) where: Base-Base interactions energy: -380.908 where: short stacking energy: -174.615 Base-Backbone interact. energy: 0.411 local terms energy: -216.812497 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -712.304859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.304859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.904859 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -166.753 Base-Backbone interact. energy: -1.263 local terms energy: -211.242408 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -761.589044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.589044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.789044 (E_RNA) where: Base-Base interactions energy: -444.447 where: short stacking energy: -194.830 Base-Backbone interact. energy: -0.579 local terms energy: -206.762651 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -54.142 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1074.346907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.346907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.746907 (E_RNA) where: Base-Base interactions energy: -655.412 where: short stacking energy: -284.996 Base-Backbone interact. energy: -1.381 local terms energy: -305.953965 where: bonds (distance) C4'-P energy: -59.737 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -63.989 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -84.450 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1082.358652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.358652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.158652 (E_RNA) where: Base-Base interactions energy: -672.131 where: short stacking energy: -287.776 Base-Backbone interact. energy: -0.007 local terms energy: -295.021088 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -59.013 flat angles P-C4'-P energy: -43.065 tors. eta vs tors. theta energy: -84.573 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1033.531765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.531765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.931765 (E_RNA) where: Base-Base interactions energy: -650.151 where: short stacking energy: -263.590 Base-Backbone interact. energy: -1.284 local terms energy: -270.497001 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -57.025 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -82.822 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -965.378705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.378705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.178705 (E_RNA) where: Base-Base interactions energy: -578.674 where: short stacking energy: -249.617 Base-Backbone interact. energy: -0.301 local terms energy: -271.204061 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -77.884 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -991.000088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.000088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.400088 (E_RNA) where: Base-Base interactions energy: -583.394 where: short stacking energy: -275.841 Base-Backbone interact. energy: -0.911 local terms energy: -295.095368 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -43.099 tors. eta vs tors. theta energy: -82.549 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -919.662408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.662408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.662408 (E_RNA) where: Base-Base interactions energy: -542.554 where: short stacking energy: -238.292 Base-Backbone interact. energy: -0.414 local terms energy: -268.694190 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -64.874 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -68.350 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -766.927367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.927367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.727367 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -183.059 Base-Backbone interact. energy: 1.613 local terms energy: -233.717753 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -813.369603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.369603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.769603 (E_RNA) where: Base-Base interactions energy: -466.022 where: short stacking energy: -213.711 Base-Backbone interact. energy: 1.119 local terms energy: -236.865922 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -707.636850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.636850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.236850 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -167.152 Base-Backbone interact. energy: 0.463 local terms energy: -192.164165 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -717.723566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.723566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923566 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -181.400 Base-Backbone interact. energy: -0.700 local terms energy: -200.328171 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1066.804569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.804569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.604569 (E_RNA) where: Base-Base interactions energy: -648.868 where: short stacking energy: -293.634 Base-Backbone interact. energy: 1.509 local terms energy: -304.245246 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -89.493 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1072.826130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.826130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.626130 (E_RNA) where: Base-Base interactions energy: -658.370 where: short stacking energy: -276.688 Base-Backbone interact. energy: 0.439 local terms energy: -299.695417 where: bonds (distance) C4'-P energy: -63.684 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -76.649 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1018.841150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.841150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.441150 (E_RNA) where: Base-Base interactions energy: -635.064 where: short stacking energy: -266.164 Base-Backbone interact. energy: -1.260 local terms energy: -269.117079 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -40.125 tors. eta vs tors. theta energy: -79.676 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -986.678418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.678418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.078418 (E_RNA) where: Base-Base interactions energy: -592.001 where: short stacking energy: -251.817 Base-Backbone interact. energy: -1.384 local terms energy: -281.693352 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -81.023 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -969.077658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.077658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.877658 (E_RNA) where: Base-Base interactions energy: -588.820 where: short stacking energy: -262.181 Base-Backbone interact. energy: -0.781 local terms energy: -264.276876 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -71.012 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -916.155677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.155677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.555677 (E_RNA) where: Base-Base interactions energy: -540.374 where: short stacking energy: -246.829 Base-Backbone interact. energy: 0.902 local terms energy: -265.084259 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -796.092090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.092090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.692090 (E_RNA) where: Base-Base interactions energy: -446.261 where: short stacking energy: -202.160 Base-Backbone interact. energy: -1.530 local terms energy: -234.901361 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -819.192322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.192322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.392322 (E_RNA) where: Base-Base interactions energy: -478.920 where: short stacking energy: -215.337 Base-Backbone interact. energy: 0.116 local terms energy: -230.588855 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -53.470 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -692.693409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.693409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893409 (E_RNA) where: Base-Base interactions energy: -368.155 where: short stacking energy: -161.069 Base-Backbone interact. energy: 2.082 local terms energy: -216.820461 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -728.662233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.662233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.862233 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -183.228 Base-Backbone interact. energy: -0.301 local terms energy: -196.026170 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1097.712540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.712540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.512540 (E_RNA) where: Base-Base interactions energy: -677.999 where: short stacking energy: -288.123 Base-Backbone interact. energy: -0.862 local terms energy: -303.651510 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -67.819 flat angles P-C4'-P energy: -48.496 tors. eta vs tors. theta energy: -85.438 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1065.448410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.448410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.248410 (E_RNA) where: Base-Base interactions energy: -644.544 where: short stacking energy: -286.778 Base-Backbone interact. energy: -0.294 local terms energy: -305.410743 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -41.514 tors. eta vs tors. theta energy: -87.989 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1026.612881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.612881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.412881 (E_RNA) where: Base-Base interactions energy: -632.450 where: short stacking energy: -257.990 Base-Backbone interact. energy: -0.431 local terms energy: -278.531403 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -74.740 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -989.910350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.910350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.310350 (E_RNA) where: Base-Base interactions energy: -599.278 where: short stacking energy: -265.025 Base-Backbone interact. energy: 0.664 local terms energy: -279.696490 where: bonds (distance) C4'-P energy: -53.151 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -73.572 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -935.405324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.405324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.205324 (E_RNA) where: Base-Base interactions energy: -557.258 where: short stacking energy: -264.695 Base-Backbone interact. energy: -0.123 local terms energy: -262.824289 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -74.277 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -950.580076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.580076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.380076 (E_RNA) where: Base-Base interactions energy: -573.760 where: short stacking energy: -259.172 Base-Backbone interact. energy: 0.550 local terms energy: -262.170602 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -78.667 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -809.001841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.001841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.801841 (E_RNA) where: Base-Base interactions energy: -461.357 where: short stacking energy: -208.887 Base-Backbone interact. energy: 0.082 local terms energy: -232.526297 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -41.629 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -785.982653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.982653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.782653 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -177.648 Base-Backbone interact. energy: -2.407 local terms energy: -242.616841 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -60.122 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -787.133763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.133763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.533763 (E_RNA) where: Base-Base interactions energy: -444.679 where: short stacking energy: -183.851 Base-Backbone interact. energy: 1.402 local terms energy: -232.256818 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -660.480765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.480765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.280765 (E_RNA) where: Base-Base interactions energy: -350.165 where: short stacking energy: -158.241 Base-Backbone interact. energy: 0.979 local terms energy: -196.095001 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1084.799393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.799393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.599393 (E_RNA) where: Base-Base interactions energy: -660.516 where: short stacking energy: -288.739 Base-Backbone interact. energy: -0.206 local terms energy: -308.877226 where: bonds (distance) C4'-P energy: -54.408 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -88.259 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1040.672145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.672145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.472145 (E_RNA) where: Base-Base interactions energy: -636.163 where: short stacking energy: -263.539 Base-Backbone interact. energy: -2.323 local terms energy: -286.986656 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -67.445 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -77.905 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1030.677289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.677289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.277289 (E_RNA) where: Base-Base interactions energy: -627.646 where: short stacking energy: -269.844 Base-Backbone interact. energy: -1.948 local terms energy: -287.682938 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -65.588 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -79.097 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -974.099508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.099508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.899508 (E_RNA) where: Base-Base interactions energy: -605.061 where: short stacking energy: -257.038 Base-Backbone interact. energy: -2.070 local terms energy: -251.768526 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -71.418 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -922.266784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.266784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.666784 (E_RNA) where: Base-Base interactions energy: -548.502 where: short stacking energy: -235.683 Base-Backbone interact. energy: -0.630 local terms energy: -261.534766 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -943.651947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.651947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.851947 (E_RNA) where: Base-Base interactions energy: -587.352 where: short stacking energy: -271.057 Base-Backbone interact. energy: 0.581 local terms energy: -247.081612 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -55.060 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -74.804 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -862.426946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.426946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.026946 (E_RNA) where: Base-Base interactions energy: -501.258 where: short stacking energy: -214.737 Base-Backbone interact. energy: 0.430 local terms energy: -248.199737 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -55.768 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -764.040024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.040024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.040024 (E_RNA) where: Base-Base interactions energy: -439.623 where: short stacking energy: -208.823 Base-Backbone interact. energy: -1.245 local terms energy: -215.172579 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -768.405779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.405779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.005779 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -178.124 Base-Backbone interact. energy: -1.406 local terms energy: -218.244812 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -678.369672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.369672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.969672 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -168.032 Base-Backbone interact. energy: 4.916 local terms energy: -192.016719 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1096.528290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.528290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.128290 (E_RNA) where: Base-Base interactions energy: -682.979 where: short stacking energy: -296.456 Base-Backbone interact. energy: -1.967 local terms energy: -298.182425 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -63.324 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -92.476 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1067.858498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.858498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.658498 (E_RNA) where: Base-Base interactions energy: -659.063 where: short stacking energy: -294.981 Base-Backbone interact. energy: -0.566 local terms energy: -293.029927 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -55.990 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -85.108 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1023.298787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.298787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.098787 (E_RNA) where: Base-Base interactions energy: -628.369 where: short stacking energy: -272.176 Base-Backbone interact. energy: 1.785 local terms energy: -281.514237 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -44.732 tors. eta vs tors. theta energy: -81.081 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -982.216660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.216660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.016660 (E_RNA) where: Base-Base interactions energy: -594.856 where: short stacking energy: -258.883 Base-Backbone interact. energy: -1.232 local terms energy: -270.928088 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -74.662 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -983.040496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.040496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.640496 (E_RNA) where: Base-Base interactions energy: -606.852 where: short stacking energy: -265.235 Base-Backbone interact. energy: -0.777 local terms energy: -262.011189 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -62.275 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -81.525 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -899.599427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.599427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.199427 (E_RNA) where: Base-Base interactions energy: -539.531 where: short stacking energy: -235.100 Base-Backbone interact. energy: -1.298 local terms energy: -245.370817 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -66.798 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -823.723577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.723577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.123577 (E_RNA) where: Base-Base interactions energy: -474.185 where: short stacking energy: -199.304 Base-Backbone interact. energy: -0.638 local terms energy: -237.300887 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -60.213 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -779.329697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.329697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.129697 (E_RNA) where: Base-Base interactions energy: -440.593 where: short stacking energy: -190.834 Base-Backbone interact. energy: 1.916 local terms energy: -225.453244 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -726.864881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.864881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.864881 (E_RNA) where: Base-Base interactions energy: -414.128 where: short stacking energy: -186.091 Base-Backbone interact. energy: -0.324 local terms energy: -204.412161 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -687.331422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.331422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.931422 (E_RNA) where: Base-Base interactions energy: -384.342 where: short stacking energy: -161.141 Base-Backbone interact. energy: 0.507 local terms energy: -190.095784 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1070.825111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.825111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.625111 (E_RNA) where: Base-Base interactions energy: -655.131 where: short stacking energy: -282.151 Base-Backbone interact. energy: -1.767 local terms energy: -298.727777 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -66.930 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -84.842 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1050.677318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.677318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.277318 (E_RNA) where: Base-Base interactions energy: -639.489 where: short stacking energy: -279.691 Base-Backbone interact. energy: -1.031 local terms energy: -296.757046 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -82.628 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1021.884657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.884657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.484657 (E_RNA) where: Base-Base interactions energy: -614.116 where: short stacking energy: -273.929 Base-Backbone interact. energy: 1.872 local terms energy: -296.240317 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -60.501 flat angles C4'-P-C4' energy: -55.400 flat angles P-C4'-P energy: -46.051 tors. eta vs tors. theta energy: -85.390 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -977.042539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.042539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.442539 (E_RNA) where: Base-Base interactions energy: -597.550 where: short stacking energy: -255.338 Base-Backbone interact. energy: -1.169 local terms energy: -266.723659 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -70.995 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -964.216097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.216097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.016097 (E_RNA) where: Base-Base interactions energy: -576.467 where: short stacking energy: -239.303 Base-Backbone interact. energy: -1.234 local terms energy: -271.315040 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -66.194 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -919.266211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.266211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.066211 (E_RNA) where: Base-Base interactions energy: -558.874 where: short stacking energy: -241.392 Base-Backbone interact. energy: -0.155 local terms energy: -245.036972 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -70.107 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -854.487015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.487015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.287015 (E_RNA) where: Base-Base interactions energy: -498.047 where: short stacking energy: -190.898 Base-Backbone interact. energy: 0.446 local terms energy: -241.686404 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -782.412281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.412281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.012281 (E_RNA) where: Base-Base interactions energy: -452.256 where: short stacking energy: -207.747 Base-Backbone interact. energy: -1.205 local terms energy: -215.550789 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -56.910 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -752.866285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.866285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.466285 (E_RNA) where: Base-Base interactions energy: -435.886 where: short stacking energy: -185.106 Base-Backbone interact. energy: 0.141 local terms energy: -203.721311 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -670.655418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.655418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.855418 (E_RNA) where: Base-Base interactions energy: -349.391 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.301 local terms energy: -211.163447 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1088.870543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.870543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.470543 (E_RNA) where: Base-Base interactions energy: -682.006 where: short stacking energy: -292.738 Base-Backbone interact. energy: -1.243 local terms energy: -292.221671 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -81.613 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1034.581452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.581452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.381452 (E_RNA) where: Base-Base interactions energy: -640.166 where: short stacking energy: -262.041 Base-Backbone interact. energy: 1.060 local terms energy: -280.274984 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -45.056 tors. eta vs tors. theta energy: -81.488 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1040.819953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.819953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.619953 (E_RNA) where: Base-Base interactions energy: -642.223 where: short stacking energy: -289.381 Base-Backbone interact. energy: -1.065 local terms energy: -282.331978 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -59.507 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -87.608 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -977.164872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.164872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.564872 (E_RNA) where: Base-Base interactions energy: -589.395 where: short stacking energy: -246.114 Base-Backbone interact. energy: -2.094 local terms energy: -274.075002 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -73.265 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -942.681900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.681900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.881900 (E_RNA) where: Base-Base interactions energy: -556.514 where: short stacking energy: -237.759 Base-Backbone interact. energy: -1.103 local terms energy: -275.265045 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -71.256 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -953.357789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.357789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.157789 (E_RNA) where: Base-Base interactions energy: -566.683 where: short stacking energy: -249.890 Base-Backbone interact. energy: 0.096 local terms energy: -271.571578 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -61.265 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -78.915 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -849.733398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.733398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.533398 (E_RNA) where: Base-Base interactions energy: -500.969 where: short stacking energy: -214.632 Base-Backbone interact. energy: -0.761 local terms energy: -232.803290 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -55.498 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -795.246907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.246907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.846907 (E_RNA) where: Base-Base interactions energy: -450.008 where: short stacking energy: -211.092 Base-Backbone interact. energy: -0.182 local terms energy: -231.656584 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -753.470100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.470100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.270100 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -201.474 Base-Backbone interact. energy: -0.549 local terms energy: -212.749262 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -698.132154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.132154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.732154 (E_RNA) where: Base-Base interactions energy: -367.085 where: short stacking energy: -162.459 Base-Backbone interact. energy: -1.973 local terms energy: -215.674590 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1079.979635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.979635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.379635 (E_RNA) where: Base-Base interactions energy: -656.425 where: short stacking energy: -275.005 Base-Backbone interact. energy: -0.768 local terms energy: -311.187110 where: bonds (distance) C4'-P energy: -60.873 bonds (distance) P-C4' energy: -58.615 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -86.214 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1056.434681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.434681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.234681 (E_RNA) where: Base-Base interactions energy: -652.001 where: short stacking energy: -291.092 Base-Backbone interact. energy: -0.476 local terms energy: -288.758271 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -86.460 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1026.088261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.088261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.688261 (E_RNA) where: Base-Base interactions energy: -627.392 where: short stacking energy: -272.591 Base-Backbone interact. energy: -1.549 local terms energy: -283.747473 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -62.513 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -78.705 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -985.832284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.832284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.632284 (E_RNA) where: Base-Base interactions energy: -599.547 where: short stacking energy: -241.667 Base-Backbone interact. energy: -0.710 local terms energy: -270.375252 where: bonds (distance) C4'-P energy: -54.850 bonds (distance) P-C4' energy: -45.627 flat angles C4'-P-C4' energy: -59.845 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -72.169 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -951.936117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.936117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.536117 (E_RNA) where: Base-Base interactions energy: -577.532 where: short stacking energy: -263.610 Base-Backbone interact. energy: -0.543 local terms energy: -260.460986 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -966.777580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.777580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.177580 (E_RNA) where: Base-Base interactions energy: -577.721 where: short stacking energy: -246.272 Base-Backbone interact. energy: 1.208 local terms energy: -278.664045 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -59.923 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -83.042 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -821.313866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.313866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.713866 (E_RNA) where: Base-Base interactions energy: -478.463 where: short stacking energy: -218.783 Base-Backbone interact. energy: -0.466 local terms energy: -230.784543 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -60.999 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -787.218711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.218711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.018711 (E_RNA) where: Base-Base interactions energy: -458.189 where: short stacking energy: -192.193 Base-Backbone interact. energy: 0.537 local terms energy: -214.366764 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -57.250 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -743.407102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.407102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.807102 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -188.393 Base-Backbone interact. energy: 0.437 local terms energy: -209.364617 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -670.223960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.223960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.623960 (E_RNA) where: Base-Base interactions energy: -362.413 where: short stacking energy: -160.102 Base-Backbone interact. energy: 1.319 local terms energy: -197.530393 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1078.387281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.387281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.187281 (E_RNA) where: Base-Base interactions energy: -674.319 where: short stacking energy: -295.048 Base-Backbone interact. energy: -1.238 local terms energy: -287.629458 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -60.504 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -89.619 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1038.364647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.364647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.164647 (E_RNA) where: Base-Base interactions energy: -628.741 where: short stacking energy: -268.360 Base-Backbone interact. energy: -0.827 local terms energy: -293.596917 where: bonds (distance) C4'-P energy: -58.648 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -78.709 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1038.546713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.546713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.946713 (E_RNA) where: Base-Base interactions energy: -637.845 where: short stacking energy: -268.329 Base-Backbone interact. energy: -0.991 local terms energy: -288.111116 where: bonds (distance) C4'-P energy: -58.178 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -82.987 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -962.707165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.707165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.507165 (E_RNA) where: Base-Base interactions energy: -568.730 where: short stacking energy: -244.687 Base-Backbone interact. energy: -1.217 local terms energy: -277.559724 where: bonds (distance) C4'-P energy: -58.626 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -66.521 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -972.180306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.180306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.380306 (E_RNA) where: Base-Base interactions energy: -584.551 where: short stacking energy: -251.365 Base-Backbone interact. energy: -0.984 local terms energy: -276.845387 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -81.927 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -925.055013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.055013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.255013 (E_RNA) where: Base-Base interactions energy: -559.466 where: short stacking energy: -244.062 Base-Backbone interact. energy: -1.253 local terms energy: -254.535809 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -70.617 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -795.192047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.192047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.592047 (E_RNA) where: Base-Base interactions energy: -442.677 where: short stacking energy: -187.219 Base-Backbone interact. energy: 2.974 local terms energy: -243.889178 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -54.446 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -798.442505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.442505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.842505 (E_RNA) where: Base-Base interactions energy: -455.373 where: short stacking energy: -209.441 Base-Backbone interact. energy: 1.158 local terms energy: -232.628075 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -693.611067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.611067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.611067 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -170.494 Base-Backbone interact. energy: 5.515 local terms energy: -214.816045 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -742.170413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.170413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.370413 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -191.135 Base-Backbone interact. energy: -0.516 local terms energy: -222.094562 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1086.590295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.590295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.390295 (E_RNA) where: Base-Base interactions energy: -671.947 where: short stacking energy: -298.223 Base-Backbone interact. energy: -1.772 local terms energy: -297.671357 where: bonds (distance) C4'-P energy: -57.540 bonds (distance) P-C4' energy: -56.782 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -88.975 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1055.545209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.545209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.345209 (E_RNA) where: Base-Base interactions energy: -644.291 where: short stacking energy: -257.259 Base-Backbone interact. energy: 0.430 local terms energy: -296.484872 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -83.605 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1029.592703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.592703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.392703 (E_RNA) where: Base-Base interactions energy: -628.970 where: short stacking energy: -280.146 Base-Backbone interact. energy: -0.933 local terms energy: -284.489581 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -59.107 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -82.583 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -976.216925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.216925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.616925 (E_RNA) where: Base-Base interactions energy: -608.750 where: short stacking energy: -260.694 Base-Backbone interact. energy: 1.862 local terms energy: -257.728907 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -959.859903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.859903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.059903 (E_RNA) where: Base-Base interactions energy: -578.872 where: short stacking energy: -254.444 Base-Backbone interact. energy: 0.868 local terms energy: -272.055465 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -61.654 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -74.741 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -904.264180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.264180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.464180 (E_RNA) where: Base-Base interactions energy: -530.092 where: short stacking energy: -238.128 Base-Backbone interact. energy: -0.682 local terms energy: -263.690022 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -75.811 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -785.389272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.389272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.989272 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -189.071 Base-Backbone interact. energy: -0.972 local terms energy: -242.149126 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -808.355120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.355120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.955120 (E_RNA) where: Base-Base interactions energy: -473.673 where: short stacking energy: -220.618 Base-Backbone interact. energy: -2.226 local terms energy: -219.056139 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -674.334683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.334683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.934683 (E_RNA) where: Base-Base interactions energy: -363.342 where: short stacking energy: -167.228 Base-Backbone interact. energy: 1.319 local terms energy: -207.912323 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -715.204824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.204824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.804824 (E_RNA) where: Base-Base interactions energy: -388.220 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.920 local terms energy: -212.663988 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1070.151267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.151267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.351267 (E_RNA) where: Base-Base interactions energy: -650.990 where: short stacking energy: -277.253 Base-Backbone interact. energy: -3.922 local terms energy: -305.439525 where: bonds (distance) C4'-P energy: -55.662 bonds (distance) P-C4' energy: -57.066 flat angles C4'-P-C4' energy: -62.598 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -81.701 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1056.414243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.414243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.214243 (E_RNA) where: Base-Base interactions energy: -654.831 where: short stacking energy: -278.225 Base-Backbone interact. energy: -1.814 local terms energy: -284.569362 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -63.057 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -81.274 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1021.866699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.866699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.266699 (E_RNA) where: Base-Base interactions energy: -626.269 where: short stacking energy: -290.035 Base-Backbone interact. energy: -1.263 local terms energy: -282.734621 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -62.660 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -82.059 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -969.220571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.220571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.820571 (E_RNA) where: Base-Base interactions energy: -587.231 where: short stacking energy: -246.668 Base-Backbone interact. energy: 1.818 local terms energy: -270.407452 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -73.333 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -968.760692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.760692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.160692 (E_RNA) where: Base-Base interactions energy: -581.545 where: short stacking energy: -252.643 Base-Backbone interact. energy: -0.515 local terms energy: -275.100513 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -62.912 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -77.378 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -870.082819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.082819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.482819 (E_RNA) where: Base-Base interactions energy: -511.752 where: short stacking energy: -235.189 Base-Backbone interact. energy: -0.244 local terms energy: -246.486481 where: bonds (distance) C4'-P energy: -42.933 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -70.784 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -823.607220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.607220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.407220 (E_RNA) where: Base-Base interactions energy: -468.024 where: short stacking energy: -204.565 Base-Backbone interact. energy: -1.217 local terms energy: -239.166579 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -782.706565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.706565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.906565 (E_RNA) where: Base-Base interactions energy: -451.820 where: short stacking energy: -191.647 Base-Backbone interact. energy: -0.417 local terms energy: -220.669168 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -57.266 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -740.434556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.434556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.034556 (E_RNA) where: Base-Base interactions energy: -417.125 where: short stacking energy: -192.878 Base-Backbone interact. energy: -0.214 local terms energy: -209.695422 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -683.414204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.414204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014204 (E_RNA) where: Base-Base interactions energy: -377.997 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.135 local terms energy: -191.881332 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1056.512457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.512457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.312457 (E_RNA) where: Base-Base interactions energy: -644.867 where: short stacking energy: -266.502 Base-Backbone interact. energy: -0.752 local terms energy: -295.693029 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -61.153 flat angles C4'-P-C4' energy: -61.725 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -79.662 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1067.807533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.807533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.607533 (E_RNA) where: Base-Base interactions energy: -673.089 where: short stacking energy: -286.963 Base-Backbone interact. energy: -0.335 local terms energy: -279.183210 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -40.608 tors. eta vs tors. theta energy: -77.159 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1015.206914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.206914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.806914 (E_RNA) where: Base-Base interactions energy: -611.330 where: short stacking energy: -273.369 Base-Backbone interact. energy: 0.025 local terms energy: -290.502428 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -57.648 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -82.837 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1007.425978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.425978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.225978 (E_RNA) where: Base-Base interactions energy: -615.374 where: short stacking energy: -279.248 Base-Backbone interact. energy: -2.026 local terms energy: -274.825360 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -75.453 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -953.634910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.634910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.234910 (E_RNA) where: Base-Base interactions energy: -582.167 where: short stacking energy: -239.679 Base-Backbone interact. energy: -1.955 local terms energy: -256.113671 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -67.461 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -857.971481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.971481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.971481 (E_RNA) where: Base-Base interactions energy: -516.261 where: short stacking energy: -230.435 Base-Backbone interact. energy: 1.337 local terms energy: -235.047271 where: bonds (distance) C4'-P energy: -45.383 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -812.667855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.667855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.467855 (E_RNA) where: Base-Base interactions energy: -443.353 where: short stacking energy: -197.762 Base-Backbone interact. energy: 1.966 local terms energy: -256.080058 where: bonds (distance) C4'-P energy: -55.248 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -54.763 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -818.724874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.724874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.124874 (E_RNA) where: Base-Base interactions energy: -483.398 where: short stacking energy: -213.627 Base-Backbone interact. energy: -0.982 local terms energy: -222.744841 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -58.866 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -727.741817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.741817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.341817 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -182.908 Base-Backbone interact. energy: -0.207 local terms energy: -212.922143 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -711.736869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.736869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.336869 (E_RNA) where: Base-Base interactions energy: -389.945 where: short stacking energy: -178.676 Base-Backbone interact. energy: 0.920 local terms energy: -209.311126 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1078.620410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.620410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.420410 (E_RNA) where: Base-Base interactions energy: -662.648 where: short stacking energy: -279.339 Base-Backbone interact. energy: -0.566 local terms energy: -300.206625 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -67.628 flat angles P-C4'-P energy: -42.663 tors. eta vs tors. theta energy: -88.393 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1037.753834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.753834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.153834 (E_RNA) where: Base-Base interactions energy: -646.377 where: short stacking energy: -276.013 Base-Backbone interact. energy: -1.862 local terms energy: -277.914743 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -78.488 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1027.231535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.231535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.031535 (E_RNA) where: Base-Base interactions energy: -617.877 where: short stacking energy: -274.720 Base-Backbone interact. energy: -2.045 local terms energy: -292.109635 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -58.737 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -77.904 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -971.558730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.558730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.358730 (E_RNA) where: Base-Base interactions energy: -579.585 where: short stacking energy: -262.676 Base-Backbone interact. energy: -0.533 local terms energy: -276.240871 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -57.493 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -79.682 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -938.028165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.028165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.828165 (E_RNA) where: Base-Base interactions energy: -553.141 where: short stacking energy: -223.353 Base-Backbone interact. energy: -2.211 local terms energy: -267.475945 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -61.769 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -867.711855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.711855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.111855 (E_RNA) where: Base-Base interactions energy: -510.547 where: short stacking energy: -241.093 Base-Backbone interact. energy: -0.961 local terms energy: -244.603140 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -68.468 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -870.948733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.948733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.548733 (E_RNA) where: Base-Base interactions energy: -515.849 where: short stacking energy: -213.330 Base-Backbone interact. energy: -2.052 local terms energy: -239.648123 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -821.475788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.475788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.875788 (E_RNA) where: Base-Base interactions energy: -471.322 where: short stacking energy: -228.249 Base-Backbone interact. energy: -0.804 local terms energy: -237.750084 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -717.444120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.444120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.044120 (E_RNA) where: Base-Base interactions energy: -404.702 where: short stacking energy: -177.568 Base-Backbone interact. energy: 0.353 local terms energy: -199.694798 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -653.673057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.673057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.873057 (E_RNA) where: Base-Base interactions energy: -364.244 where: short stacking energy: -165.788 Base-Backbone interact. energy: 0.393 local terms energy: -180.021825 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -48.631 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1081.241302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.241302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.041302 (E_RNA) where: Base-Base interactions energy: -661.990 where: short stacking energy: -283.262 Base-Backbone interact. energy: -1.939 local terms energy: -302.112294 where: bonds (distance) C4'-P energy: -57.356 bonds (distance) P-C4' energy: -55.073 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -89.167 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1050.691143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.691143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.291143 (E_RNA) where: Base-Base interactions energy: -653.038 where: short stacking energy: -285.992 Base-Backbone interact. energy: -0.794 local terms energy: -283.459178 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -46.627 tors. eta vs tors. theta energy: -83.931 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1030.177191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.177191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.977191 (E_RNA) where: Base-Base interactions energy: -633.096 where: short stacking energy: -272.370 Base-Backbone interact. energy: -0.861 local terms energy: -281.020540 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -81.067 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -970.200202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.200202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.000202 (E_RNA) where: Base-Base interactions energy: -582.014 where: short stacking energy: -258.151 Base-Backbone interact. energy: -0.430 local terms energy: -272.556070 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -80.094 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -936.895060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.895060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.295060 (E_RNA) where: Base-Base interactions energy: -567.986 where: short stacking energy: -237.187 Base-Backbone interact. energy: -1.922 local terms energy: -255.387145 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -851.145586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.145586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.945586 (E_RNA) where: Base-Base interactions energy: -503.896 where: short stacking energy: -203.621 Base-Backbone interact. energy: -0.650 local terms energy: -231.399250 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -53.335 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -854.854321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.854321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.854321 (E_RNA) where: Base-Base interactions energy: -503.360 where: short stacking energy: -232.636 Base-Backbone interact. energy: -1.473 local terms energy: -242.021199 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -54.916 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -61.351 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -778.621945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.621945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.421945 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -177.019 Base-Backbone interact. energy: 0.132 local terms energy: -232.816364 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -718.896617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.896617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.496617 (E_RNA) where: Base-Base interactions energy: -408.105 where: short stacking energy: -166.957 Base-Backbone interact. energy: 0.689 local terms energy: -198.080756 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -673.804554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.804554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204554 (E_RNA) where: Base-Base interactions energy: -359.817 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.937 local terms energy: -201.450350 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1081.831209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.831209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.631209 (E_RNA) where: Base-Base interactions energy: -658.203 where: short stacking energy: -283.769 Base-Backbone interact. energy: -0.755 local terms energy: -307.673865 where: bonds (distance) C4'-P energy: -53.788 bonds (distance) P-C4' energy: -63.075 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -84.032 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1047.009089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.009089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.809089 (E_RNA) where: Base-Base interactions energy: -652.897 where: short stacking energy: -281.605 Base-Backbone interact. energy: -1.059 local terms energy: -277.853695 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -80.741 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1034.405525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.405525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.205525 (E_RNA) where: Base-Base interactions energy: -617.853 where: short stacking energy: -270.495 Base-Backbone interact. energy: 0.106 local terms energy: -301.458744 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -88.147 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -990.012217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.012217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.612217 (E_RNA) where: Base-Base interactions energy: -598.145 where: short stacking energy: -265.305 Base-Backbone interact. energy: -0.464 local terms energy: -278.003467 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -61.702 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -79.970 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -933.038602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.038602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.638602 (E_RNA) where: Base-Base interactions energy: -554.667 where: short stacking energy: -242.728 Base-Backbone interact. energy: -2.926 local terms energy: -262.045487 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -56.798 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -873.942265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.942265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.542265 (E_RNA) where: Base-Base interactions energy: -492.190 where: short stacking energy: -237.375 Base-Backbone interact. energy: -2.070 local terms energy: -266.282455 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -69.955 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -821.130518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.130518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.730518 (E_RNA) where: Base-Base interactions energy: -473.475 where: short stacking energy: -222.809 Base-Backbone interact. energy: 2.418 local terms energy: -236.674345 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -809.902569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.902569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.302569 (E_RNA) where: Base-Base interactions energy: -465.335 where: short stacking energy: -209.646 Base-Backbone interact. energy: -0.859 local terms energy: -232.108828 where: bonds (distance) C4'-P energy: -42.889 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -730.847898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.847898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.247898 (E_RNA) where: Base-Base interactions energy: -411.588 where: short stacking energy: -184.670 Base-Backbone interact. energy: 0.594 local terms energy: -208.253848 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -671.305162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.305162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505162 (E_RNA) where: Base-Base interactions energy: -369.350 where: short stacking energy: -154.050 Base-Backbone interact. energy: -1.148 local terms energy: -191.006490 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1079.141758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.141758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.741758 (E_RNA) where: Base-Base interactions energy: -651.300 where: short stacking energy: -286.282 Base-Backbone interact. energy: -1.487 local terms energy: -312.954859 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -61.645 flat angles C4'-P-C4' energy: -63.904 flat angles P-C4'-P energy: -47.474 tors. eta vs tors. theta energy: -83.500 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1035.362277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.362277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.162277 (E_RNA) where: Base-Base interactions energy: -633.508 where: short stacking energy: -279.656 Base-Backbone interact. energy: -0.369 local terms energy: -286.285385 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -81.216 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1028.339569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.339569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.139569 (E_RNA) where: Base-Base interactions energy: -635.116 where: short stacking energy: -277.427 Base-Backbone interact. energy: -0.217 local terms energy: -277.805965 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -64.219 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -75.766 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -982.133558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.133558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.933558 (E_RNA) where: Base-Base interactions energy: -596.394 where: short stacking energy: -255.154 Base-Backbone interact. energy: 0.757 local terms energy: -271.296320 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -70.604 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -924.988017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.988017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.588017 (E_RNA) where: Base-Base interactions energy: -574.773 where: short stacking energy: -238.862 Base-Backbone interact. energy: -1.223 local terms energy: -235.592744 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -819.250404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.250404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.850404 (E_RNA) where: Base-Base interactions energy: -460.308 where: short stacking energy: -213.602 Base-Backbone interact. energy: -1.144 local terms energy: -244.398015 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -821.098785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.098785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.898785 (E_RNA) where: Base-Base interactions energy: -464.130 where: short stacking energy: -198.827 Base-Backbone interact. energy: -1.209 local terms energy: -240.560214 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -53.022 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -802.196184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.196184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.596184 (E_RNA) where: Base-Base interactions energy: -461.730 where: short stacking energy: -197.712 Base-Backbone interact. energy: 0.045 local terms energy: -228.911258 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -54.106 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -699.665792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.665792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.465792 (E_RNA) where: Base-Base interactions energy: -379.541 where: short stacking energy: -165.064 Base-Backbone interact. energy: 2.995 local terms energy: -207.918887 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -47.251 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -712.428958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.428958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.628958 (E_RNA) where: Base-Base interactions energy: -402.820 where: short stacking energy: -187.583 Base-Backbone interact. energy: 2.336 local terms energy: -202.145616 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1075.751039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.751039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.351039 (E_RNA) where: Base-Base interactions energy: -672.131 where: short stacking energy: -292.174 Base-Backbone interact. energy: -1.257 local terms energy: -288.962615 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -62.092 flat angles C4'-P-C4' energy: -61.986 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -84.171 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1056.931304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.931304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.731304 (E_RNA) where: Base-Base interactions energy: -635.574 where: short stacking energy: -286.914 Base-Backbone interact. energy: -0.115 local terms energy: -306.042125 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -59.661 flat angles P-C4'-P energy: -47.358 tors. eta vs tors. theta energy: -86.427 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1017.090187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.090187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.690187 (E_RNA) where: Base-Base interactions energy: -624.450 where: short stacking energy: -278.271 Base-Backbone interact. energy: 0.242 local terms energy: -279.481923 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -52.646 flat angles C4'-P-C4' energy: -65.538 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -985.676248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.676248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.076248 (E_RNA) where: Base-Base interactions energy: -591.240 where: short stacking energy: -271.942 Base-Backbone interact. energy: -0.752 local terms energy: -282.084415 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -81.676 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -940.347317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.347317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.947317 (E_RNA) where: Base-Base interactions energy: -569.302 where: short stacking energy: -221.854 Base-Backbone interact. energy: -1.841 local terms energy: -255.804177 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -61.510 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -856.216257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.216257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.816257 (E_RNA) where: Base-Base interactions energy: -502.587 where: short stacking energy: -221.659 Base-Backbone interact. energy: 3.908 local terms energy: -244.137186 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -61.132 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -828.898769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.898769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.498769 (E_RNA) where: Base-Base interactions energy: -462.351 where: short stacking energy: -218.806 Base-Backbone interact. energy: -1.756 local terms energy: -251.392321 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -59.265 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -767.272800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.272800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.472800 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -177.396 Base-Backbone interact. energy: 1.218 local terms energy: -235.066240 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -716.770620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.770620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970620 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -178.254 Base-Backbone interact. energy: -0.598 local terms energy: -214.056631 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -733.285174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.285174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.685174 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -193.917 Base-Backbone interact. energy: 1.148 local terms energy: -199.730021 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1083.667415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.667415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.267415 (E_RNA) where: Base-Base interactions energy: -667.838 where: short stacking energy: -284.090 Base-Backbone interact. energy: -0.873 local terms energy: -301.556335 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -90.298 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1051.003641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.003641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.603641 (E_RNA) where: Base-Base interactions energy: -653.843 where: short stacking energy: -281.266 Base-Backbone interact. energy: -1.978 local terms energy: -281.782706 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -60.689 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -84.268 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1037.140534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.140534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.940534 (E_RNA) where: Base-Base interactions energy: -629.322 where: short stacking energy: -278.606 Base-Backbone interact. energy: -0.852 local terms energy: -291.766928 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -86.337 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -980.949524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.949524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.349524 (E_RNA) where: Base-Base interactions energy: -601.381 where: short stacking energy: -262.769 Base-Backbone interact. energy: 0.245 local terms energy: -268.213505 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -56.818 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -76.169 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -977.172079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.172079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.972079 (E_RNA) where: Base-Base interactions energy: -605.438 where: short stacking energy: -254.468 Base-Backbone interact. energy: -1.154 local terms energy: -255.380205 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -78.955 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -869.758946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.758946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.558946 (E_RNA) where: Base-Base interactions energy: -500.327 where: short stacking energy: -232.727 Base-Backbone interact. energy: -0.965 local terms energy: -253.267384 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -53.114 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -825.161343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.161343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.561343 (E_RNA) where: Base-Base interactions energy: -481.716 where: short stacking energy: -220.342 Base-Backbone interact. energy: -2.341 local terms energy: -229.504083 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -777.286474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.286474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.686474 (E_RNA) where: Base-Base interactions energy: -441.728 where: short stacking energy: -202.580 Base-Backbone interact. energy: -0.773 local terms energy: -223.186032 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -779.917756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.917756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.517756 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -213.167 Base-Backbone interact. energy: 0.038 local terms energy: -228.968237 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -54.718 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -683.687535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.687535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.087535 (E_RNA) where: Base-Base interactions energy: -375.279 where: short stacking energy: -152.120 Base-Backbone interact. energy: 1.707 local terms energy: -198.515776 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1077.211727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.211727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.011727 (E_RNA) where: Base-Base interactions energy: -672.251 where: short stacking energy: -299.831 Base-Backbone interact. energy: -0.143 local terms energy: -289.617036 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -62.504 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -82.676 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1061.172798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.172798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.972798 (E_RNA) where: Base-Base interactions energy: -668.415 where: short stacking energy: -268.615 Base-Backbone interact. energy: -1.337 local terms energy: -276.220566 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -61.999 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -81.841 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1032.327538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.327538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.127538 (E_RNA) where: Base-Base interactions energy: -619.020 where: short stacking energy: -277.207 Base-Backbone interact. energy: -1.459 local terms energy: -296.648555 where: bonds (distance) C4'-P energy: -55.015 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -66.581 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -79.468 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -964.688267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.688267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.088267 (E_RNA) where: Base-Base interactions energy: -595.573 where: short stacking energy: -258.312 Base-Backbone interact. energy: -3.079 local terms energy: -254.436824 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -61.758 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -69.868 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -980.460521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.460521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.060521 (E_RNA) where: Base-Base interactions energy: -583.929 where: short stacking energy: -254.751 Base-Backbone interact. energy: -0.676 local terms energy: -282.455702 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -85.344 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -854.004082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.004082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.604082 (E_RNA) where: Base-Base interactions energy: -483.824 where: short stacking energy: -217.785 Base-Backbone interact. energy: -0.560 local terms energy: -256.219965 where: bonds (distance) C4'-P energy: -53.594 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -61.168 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -831.428746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.428746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.028746 (E_RNA) where: Base-Base interactions energy: -497.163 where: short stacking energy: -207.793 Base-Backbone interact. energy: 0.104 local terms energy: -220.968902 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -753.769952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.769952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.369952 (E_RNA) where: Base-Base interactions energy: -410.417 where: short stacking energy: -197.221 Base-Backbone interact. energy: -0.968 local terms energy: -228.985295 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -53.864 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -757.103771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.103771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.703771 (E_RNA) where: Base-Base interactions energy: -432.494 where: short stacking energy: -184.619 Base-Backbone interact. energy: -0.980 local terms energy: -210.229104 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -678.950704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.950704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.350704 (E_RNA) where: Base-Base interactions energy: -365.567 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.637 local terms energy: -201.146585 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1068.748582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.748582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.548582 (E_RNA) where: Base-Base interactions energy: -641.843 where: short stacking energy: -278.320 Base-Backbone interact. energy: -1.171 local terms energy: -310.534421 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -57.640 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -91.134 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1051.104506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.104506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.904506 (E_RNA) where: Base-Base interactions energy: -627.604 where: short stacking energy: -270.333 Base-Backbone interact. energy: -1.186 local terms energy: -307.114165 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -64.984 flat angles P-C4'-P energy: -50.727 tors. eta vs tors. theta energy: -85.013 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1043.601535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.601535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.401535 (E_RNA) where: Base-Base interactions energy: -658.812 where: short stacking energy: -274.383 Base-Backbone interact. energy: -0.820 local terms energy: -268.769330 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -82.158 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -991.329433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.329433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.929433 (E_RNA) where: Base-Base interactions energy: -591.170 where: short stacking energy: -256.433 Base-Backbone interact. energy: -0.502 local terms energy: -286.257652 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -79.347 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -951.054706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.054706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.254706 (E_RNA) where: Base-Base interactions energy: -587.512 where: short stacking energy: -248.228 Base-Backbone interact. energy: -2.530 local terms energy: -251.212758 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -69.024 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -802.314250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.314250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.114250 (E_RNA) where: Base-Base interactions energy: -449.245 where: short stacking energy: -213.210 Base-Backbone interact. energy: 1.306 local terms energy: -248.175507 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -50.953 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -844.086755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.086755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.086755 (E_RNA) where: Base-Base interactions energy: -499.830 where: short stacking energy: -212.423 Base-Backbone interact. energy: -0.745 local terms energy: -235.511474 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -72.052 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -791.793708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.793708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.393708 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -201.152 Base-Backbone interact. energy: -0.500 local terms energy: -236.198261 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -60.911 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -723.452390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.452390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.052390 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -173.638 Base-Backbone interact. energy: -1.490 local terms energy: -200.313187 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -647.767969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.767969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.567969 (E_RNA) where: Base-Base interactions energy: -355.598 where: short stacking energy: -167.212 Base-Backbone interact. energy: 4.286 local terms energy: -190.256365 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1077.209382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.209382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.009382 (E_RNA) where: Base-Base interactions energy: -651.691 where: short stacking energy: -289.580 Base-Backbone interact. energy: -0.143 local terms energy: -310.175483 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -59.674 flat angles C4'-P-C4' energy: -64.904 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -92.361 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1036.822393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.822393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.422393 (E_RNA) where: Base-Base interactions energy: -630.506 where: short stacking energy: -289.308 Base-Backbone interact. energy: -1.081 local terms energy: -291.836025 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -68.101 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -83.277 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1016.473680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.473680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.073680 (E_RNA) where: Base-Base interactions energy: -613.436 where: short stacking energy: -272.433 Base-Backbone interact. energy: -1.133 local terms energy: -288.505492 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -82.058 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1025.256725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.256725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.056725 (E_RNA) where: Base-Base interactions energy: -631.715 where: short stacking energy: -272.784 Base-Backbone interact. energy: -1.693 local terms energy: -276.648532 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -63.002 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -78.521 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -956.381625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.381625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.181625 (E_RNA) where: Base-Base interactions energy: -581.956 where: short stacking energy: -267.137 Base-Backbone interact. energy: -0.637 local terms energy: -258.587957 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -78.128 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -821.848317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.848317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.648317 (E_RNA) where: Base-Base interactions energy: -464.736 where: short stacking energy: -214.972 Base-Backbone interact. energy: -0.770 local terms energy: -241.142479 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -61.571 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -857.069434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.069434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.869434 (E_RNA) where: Base-Base interactions energy: -506.053 where: short stacking energy: -216.678 Base-Backbone interact. energy: -0.999 local terms energy: -234.817565 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -714.065930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.065930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.665930 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -182.325 Base-Backbone interact. energy: -3.061 local terms energy: -192.559222 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -714.980718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.980718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980718 (E_RNA) where: Base-Base interactions energy: -417.998 where: short stacking energy: -175.111 Base-Backbone interact. energy: 0.376 local terms energy: -189.358894 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -625.810544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.810544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.010544 (E_RNA) where: Base-Base interactions energy: -333.582 where: short stacking energy: -144.873 Base-Backbone interact. energy: 0.343 local terms energy: -182.771985 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -53.659 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1089.324683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.324683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.724683 (E_RNA) where: Base-Base interactions energy: -665.303 where: short stacking energy: -291.314 Base-Backbone interact. energy: -0.459 local terms energy: -311.963154 where: bonds (distance) C4'-P energy: -60.220 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -65.833 flat angles P-C4'-P energy: -45.727 tors. eta vs tors. theta energy: -89.860 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1047.122618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.122618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.522618 (E_RNA) where: Base-Base interactions energy: -635.653 where: short stacking energy: -281.641 Base-Backbone interact. energy: -0.397 local terms energy: -299.472415 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -58.451 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -81.367 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1018.285772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.285772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.085772 (E_RNA) where: Base-Base interactions energy: -621.740 where: short stacking energy: -272.967 Base-Backbone interact. energy: 0.934 local terms energy: -282.279955 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -81.827 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1016.769749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.769749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.969749 (E_RNA) where: Base-Base interactions energy: -630.609 where: short stacking energy: -271.199 Base-Backbone interact. energy: 1.339 local terms energy: -277.699869 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -58.938 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -81.887 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -957.273403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.273403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.473403 (E_RNA) where: Base-Base interactions energy: -581.513 where: short stacking energy: -262.773 Base-Backbone interact. energy: 0.316 local terms energy: -266.276673 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -77.172 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -895.716436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.716436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.316436 (E_RNA) where: Base-Base interactions energy: -537.171 where: short stacking energy: -227.576 Base-Backbone interact. energy: -0.676 local terms energy: -244.469778 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -65.110 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -804.468683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.468683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.068683 (E_RNA) where: Base-Base interactions energy: -456.166 where: short stacking energy: -203.060 Base-Backbone interact. energy: -1.135 local terms energy: -233.767744 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -723.066648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.066648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.466648 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -159.333 Base-Backbone interact. energy: -1.033 local terms energy: -217.905933 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -708.984518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.984518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.584518 (E_RNA) where: Base-Base interactions energy: -382.939 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.396 local terms energy: -212.248993 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -616.154174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.154174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.554174 (E_RNA) where: Base-Base interactions energy: -329.377 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.323 local terms energy: -183.854137 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1066.438268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.438268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.038268 (E_RNA) where: Base-Base interactions energy: -668.445 where: short stacking energy: -290.380 Base-Backbone interact. energy: -0.305 local terms energy: -284.288990 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -62.848 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -83.673 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1043.826129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.826129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.626129 (E_RNA) where: Base-Base interactions energy: -631.346 where: short stacking energy: -263.878 Base-Backbone interact. energy: -1.812 local terms energy: -295.468703 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -62.710 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -83.382 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1018.447304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.447304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.047304 (E_RNA) where: Base-Base interactions energy: -616.596 where: short stacking energy: -270.849 Base-Backbone interact. energy: -0.425 local terms energy: -288.026820 where: bonds (distance) C4'-P energy: -55.852 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -83.649 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1010.214376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.214376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.814376 (E_RNA) where: Base-Base interactions energy: -625.007 where: short stacking energy: -272.070 Base-Backbone interact. energy: 2.323 local terms energy: -274.130375 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -958.164592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.164592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.964592 (E_RNA) where: Base-Base interactions energy: -581.532 where: short stacking energy: -253.810 Base-Backbone interact. energy: -1.634 local terms energy: -259.798798 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -61.801 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -75.012 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -904.958180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.958180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.358180 (E_RNA) where: Base-Base interactions energy: -531.062 where: short stacking energy: -214.266 Base-Backbone interact. energy: -2.311 local terms energy: -259.985111 where: bonds (distance) C4'-P energy: -57.204 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -60.930 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -784.131851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.131851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.331851 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -182.999 Base-Backbone interact. energy: -1.703 local terms energy: -240.773086 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -728.936773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.936773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.736773 (E_RNA) where: Base-Base interactions energy: -399.696 where: short stacking energy: -181.088 Base-Backbone interact. energy: -0.814 local terms energy: -213.227008 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -713.861071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.861071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.461071 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -173.981 Base-Backbone interact. energy: 0.403 local terms energy: -191.108188 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -657.981546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.981546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.181546 (E_RNA) where: Base-Base interactions energy: -362.680 where: short stacking energy: -149.265 Base-Backbone interact. energy: -3.053 local terms energy: -182.448676 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1082.442020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.442020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.242020 (E_RNA) where: Base-Base interactions energy: -661.486 where: short stacking energy: -282.390 Base-Backbone interact. energy: -0.115 local terms energy: -305.640534 where: bonds (distance) C4'-P energy: -59.013 bonds (distance) P-C4' energy: -53.842 flat angles C4'-P-C4' energy: -65.264 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -85.552 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1045.137150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.137150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.737150 (E_RNA) where: Base-Base interactions energy: -636.151 where: short stacking energy: -291.344 Base-Backbone interact. energy: 0.296 local terms energy: -295.882172 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -59.835 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -88.694 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1022.097722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.097722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.897722 (E_RNA) where: Base-Base interactions energy: -601.557 where: short stacking energy: -269.106 Base-Backbone interact. energy: 2.257 local terms energy: -307.597360 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -65.518 flat angles C4'-P-C4' energy: -62.201 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -84.791 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1007.490344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.490344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.290344 (E_RNA) where: Base-Base interactions energy: -627.719 where: short stacking energy: -265.977 Base-Backbone interact. energy: -1.522 local terms energy: -263.050089 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -74.061 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -930.295209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.295209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.495209 (E_RNA) where: Base-Base interactions energy: -562.182 where: short stacking energy: -251.600 Base-Backbone interact. energy: -1.903 local terms energy: -256.410483 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -70.024 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -926.464516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.464516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.264516 (E_RNA) where: Base-Base interactions energy: -556.740 where: short stacking energy: -242.756 Base-Backbone interact. energy: -0.574 local terms energy: -253.950876 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -55.006 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -790.413706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.413706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.613706 (E_RNA) where: Base-Base interactions energy: -441.123 where: short stacking energy: -187.416 Base-Backbone interact. energy: 0.259 local terms energy: -239.749327 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -743.689936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.689936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.089936 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -188.586 Base-Backbone interact. energy: -0.737 local terms energy: -213.259775 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -34.313 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -687.795498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.795498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995498 (E_RNA) where: Base-Base interactions energy: -362.382 where: short stacking energy: -174.876 Base-Backbone interact. energy: -0.199 local terms energy: -215.414563 where: bonds (distance) C4'-P energy: -53.893 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -682.699334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.699334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.299334 (E_RNA) where: Base-Base interactions energy: -382.285 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.607 local terms energy: -186.407914 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1072.580444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.580444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.180444 (E_RNA) where: Base-Base interactions energy: -646.393 where: short stacking energy: -281.145 Base-Backbone interact. energy: -2.917 local terms energy: -309.870234 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -62.447 flat angles P-C4'-P energy: -49.857 tors. eta vs tors. theta energy: -89.392 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1042.301106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.301106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.101106 (E_RNA) where: Base-Base interactions energy: -628.590 where: short stacking energy: -282.002 Base-Backbone interact. energy: -0.823 local terms energy: -297.688246 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -86.850 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -994.317233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.317233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.917233 (E_RNA) where: Base-Base interactions energy: -596.745 where: short stacking energy: -248.696 Base-Backbone interact. energy: -0.729 local terms energy: -283.443085 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -61.047 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1015.961165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.961165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.761165 (E_RNA) where: Base-Base interactions energy: -626.815 where: short stacking energy: -281.428 Base-Backbone interact. energy: 2.275 local terms energy: -276.221493 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -78.170 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -975.493672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.493672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.293672 (E_RNA) where: Base-Base interactions energy: -603.597 where: short stacking energy: -258.277 Base-Backbone interact. energy: 0.103 local terms energy: -256.800354 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -53.741 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -74.734 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -945.410575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.410575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.010575 (E_RNA) where: Base-Base interactions energy: -567.873 where: short stacking energy: -233.410 Base-Backbone interact. energy: -3.945 local terms energy: -260.192485 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -55.247 flat angles C4'-P-C4' energy: -54.414 flat angles P-C4'-P energy: -44.901 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -794.557639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.557639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.357639 (E_RNA) where: Base-Base interactions energy: -442.401 where: short stacking energy: -195.025 Base-Backbone interact. energy: 0.390 local terms energy: -237.346284 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -741.455246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.455246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.855246 (E_RNA) where: Base-Base interactions energy: -412.811 where: short stacking energy: -193.691 Base-Backbone interact. energy: -0.482 local terms energy: -216.561698 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -677.773739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.773739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.173739 (E_RNA) where: Base-Base interactions energy: -364.833 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.112 local terms energy: -201.228738 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -689.869375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.869375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.069375 (E_RNA) where: Base-Base interactions energy: -381.603 where: short stacking energy: -158.774 Base-Backbone interact. energy: -2.384 local terms energy: -196.082089 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1083.432557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.432557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.232557 (E_RNA) where: Base-Base interactions energy: -657.444 where: short stacking energy: -292.059 Base-Backbone interact. energy: -1.086 local terms energy: -309.703151 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -66.321 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -90.444 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1035.182580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.182580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.982580 (E_RNA) where: Base-Base interactions energy: -626.323 where: short stacking energy: -277.797 Base-Backbone interact. energy: -0.086 local terms energy: -293.574266 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -58.606 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -39.114 tors. eta vs tors. theta energy: -86.042 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1009.599386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.599386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.399386 (E_RNA) where: Base-Base interactions energy: -619.546 where: short stacking energy: -246.438 Base-Backbone interact. energy: -0.094 local terms energy: -274.759041 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -73.491 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1020.631329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.631329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.431329 (E_RNA) where: Base-Base interactions energy: -620.894 where: short stacking energy: -276.404 Base-Backbone interact. energy: -0.642 local terms energy: -283.895287 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -80.363 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -943.716330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.716330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.716330 (E_RNA) where: Base-Base interactions energy: -566.961 where: short stacking energy: -248.729 Base-Backbone interact. energy: 0.747 local terms energy: -269.501933 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -76.124 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -931.600412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.600412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.200412 (E_RNA) where: Base-Base interactions energy: -571.908 where: short stacking energy: -260.659 Base-Backbone interact. energy: 1.271 local terms energy: -247.562891 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -74.200 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -809.761504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.761504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.161504 (E_RNA) where: Base-Base interactions energy: -476.543 where: short stacking energy: -205.363 Base-Backbone interact. energy: -1.766 local terms energy: -219.852957 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -53.339 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -772.127508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.127508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.527508 (E_RNA) where: Base-Base interactions energy: -438.089 where: short stacking energy: -202.046 Base-Backbone interact. energy: -0.812 local terms energy: -221.626254 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -673.227898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.227898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.427898 (E_RNA) where: Base-Base interactions energy: -361.047 where: short stacking energy: -155.481 Base-Backbone interact. energy: -1.544 local terms energy: -200.836898 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -697.992247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.992247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.592247 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -174.444 Base-Backbone interact. energy: -0.584 local terms energy: -194.310475 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -42.290 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1072.704181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.704181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.104181 (E_RNA) where: Base-Base interactions energy: -650.726 where: short stacking energy: -280.322 Base-Backbone interact. energy: -0.931 local terms energy: -309.447188 where: bonds (distance) C4'-P energy: -60.153 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -54.241 tors. eta vs tors. theta energy: -88.516 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1022.836489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.836489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.636489 (E_RNA) where: Base-Base interactions energy: -618.405 where: short stacking energy: -277.431 Base-Backbone interact. energy: 0.054 local terms energy: -289.285774 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -81.392 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1029.592545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.592545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.392545 (E_RNA) where: Base-Base interactions energy: -621.030 where: short stacking energy: -273.382 Base-Backbone interact. energy: -1.288 local terms energy: -292.074323 where: bonds (distance) C4'-P energy: -53.407 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -83.901 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1009.471856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.471856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.271856 (E_RNA) where: Base-Base interactions energy: -628.383 where: short stacking energy: -267.940 Base-Backbone interact. energy: 0.659 local terms energy: -266.547955 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -78.731 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -941.265681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.265681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.865681 (E_RNA) where: Base-Base interactions energy: -569.029 where: short stacking energy: -225.454 Base-Backbone interact. energy: -1.496 local terms energy: -257.339986 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -55.702 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -65.585 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -932.080563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.080563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.880563 (E_RNA) where: Base-Base interactions energy: -563.979 where: short stacking energy: -250.833 Base-Backbone interact. energy: -0.735 local terms energy: -252.166289 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -68.455 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -849.065224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.065224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.465224 (E_RNA) where: Base-Base interactions energy: -520.841 where: short stacking energy: -223.280 Base-Backbone interact. energy: 2.776 local terms energy: -219.400758 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -754.367302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.367302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.767302 (E_RNA) where: Base-Base interactions energy: -442.841 where: short stacking energy: -197.708 Base-Backbone interact. energy: 1.542 local terms energy: -201.467894 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -672.526909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.526909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.326909 (E_RNA) where: Base-Base interactions energy: -365.398 where: short stacking energy: -152.766 Base-Backbone interact. energy: -1.427 local terms energy: -190.501584 where: bonds (distance) C4'-P energy: -35.208 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -660.795034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.795034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.595034 (E_RNA) where: Base-Base interactions energy: -354.617 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.919 local terms energy: -199.058605 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -51.114 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1080.124322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.124322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.124322 (E_RNA) where: Base-Base interactions energy: -660.336 where: short stacking energy: -289.350 Base-Backbone interact. energy: -0.415 local terms energy: -311.373269 where: bonds (distance) C4'-P energy: -58.924 bonds (distance) P-C4' energy: -61.029 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -87.371 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1040.340849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.340849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.140849 (E_RNA) where: Base-Base interactions energy: -633.301 where: short stacking energy: -276.067 Base-Backbone interact. energy: -0.556 local terms energy: -291.284081 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -61.077 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -83.125 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1019.999222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.999222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.799222 (E_RNA) where: Base-Base interactions energy: -603.782 where: short stacking energy: -270.068 Base-Backbone interact. energy: 3.065 local terms energy: -304.081804 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -63.450 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -86.812 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1017.443977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.443977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.243977 (E_RNA) where: Base-Base interactions energy: -637.333 where: short stacking energy: -255.568 Base-Backbone interact. energy: -0.035 local terms energy: -264.876716 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -73.948 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -953.251679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.251679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.651679 (E_RNA) where: Base-Base interactions energy: -568.221 where: short stacking energy: -246.367 Base-Backbone interact. energy: -1.341 local terms energy: -272.089294 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -49.530 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -81.128 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -890.191244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.191244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.791244 (E_RNA) where: Base-Base interactions energy: -522.554 where: short stacking energy: -225.215 Base-Backbone interact. energy: 0.941 local terms energy: -255.177728 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -56.791 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -848.492242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.492242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.692242 (E_RNA) where: Base-Base interactions energy: -499.333 where: short stacking energy: -242.475 Base-Backbone interact. energy: -1.489 local terms energy: -237.870419 where: bonds (distance) C4'-P energy: -40.012 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -69.290 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -718.639355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.639355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.039355 (E_RNA) where: Base-Base interactions energy: -407.748 where: short stacking energy: -173.295 Base-Backbone interact. energy: 1.318 local terms energy: -200.609407 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -767.147511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.147511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.747511 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -198.813 Base-Backbone interact. energy: 0.261 local terms energy: -219.031906 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -679.061697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.061697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.861697 (E_RNA) where: Base-Base interactions energy: -353.677 where: short stacking energy: -156.362 Base-Backbone interact. energy: 0.496 local terms energy: -210.681045 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1089.894536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.894536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.694536 (E_RNA) where: Base-Base interactions energy: -670.438 where: short stacking energy: -275.378 Base-Backbone interact. energy: -1.501 local terms energy: -302.755428 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -64.312 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -80.664 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1045.374479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.374479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.174479 (E_RNA) where: Base-Base interactions energy: -635.943 where: short stacking energy: -276.779 Base-Backbone interact. energy: -0.876 local terms energy: -293.355746 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -78.781 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1036.136772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.136772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.936772 (E_RNA) where: Base-Base interactions energy: -630.573 where: short stacking energy: -266.580 Base-Backbone interact. energy: -1.998 local terms energy: -288.366221 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -54.348 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -79.816 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -990.046997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.046997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.646997 (E_RNA) where: Base-Base interactions energy: -590.359 where: short stacking energy: -266.902 Base-Backbone interact. energy: -0.146 local terms energy: -286.142301 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -61.560 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -83.587 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -951.250968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.250968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.050968 (E_RNA) where: Base-Base interactions energy: -578.153 where: short stacking energy: -251.114 Base-Backbone interact. energy: 3.079 local terms energy: -260.977067 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -75.935 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -885.681379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.681379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.281379 (E_RNA) where: Base-Base interactions energy: -517.579 where: short stacking energy: -225.734 Base-Backbone interact. energy: -0.377 local terms energy: -254.325019 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -63.602 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -745.268672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.268672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.068672 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -172.817 Base-Backbone interact. energy: 0.332 local terms energy: -213.074840 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -49.936 flat angles C4'-P-C4' energy: -60.863 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -806.424858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.424858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.024858 (E_RNA) where: Base-Base interactions energy: -457.612 where: short stacking energy: -205.260 Base-Backbone interact. energy: -0.349 local terms energy: -235.063831 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -56.037 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -730.822879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.822879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.622879 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -183.852 Base-Backbone interact. energy: -0.160 local terms energy: -211.483692 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -671.807605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.807605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.607605 (E_RNA) where: Base-Base interactions energy: -363.954 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.751 local terms energy: -200.902435 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1072.852837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.852837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.652837 (E_RNA) where: Base-Base interactions energy: -662.874 where: short stacking energy: -282.903 Base-Backbone interact. energy: -2.474 local terms energy: -292.304997 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -61.984 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -80.897 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1042.138886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.138886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.938886 (E_RNA) where: Base-Base interactions energy: -633.339 where: short stacking energy: -275.886 Base-Backbone interact. energy: -1.363 local terms energy: -292.237254 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -58.446 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -86.993 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1042.769427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.769427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.969427 (E_RNA) where: Base-Base interactions energy: -657.133 where: short stacking energy: -263.040 Base-Backbone interact. energy: -2.216 local terms energy: -273.620033 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -79.199 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -984.930361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.930361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.730361 (E_RNA) where: Base-Base interactions energy: -588.462 where: short stacking energy: -263.414 Base-Backbone interact. energy: -1.957 local terms energy: -279.311974 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -46.206 tors. eta vs tors. theta energy: -72.120 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -980.116064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.116064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.716064 (E_RNA) where: Base-Base interactions energy: -578.900 where: short stacking energy: -268.545 Base-Backbone interact. energy: -0.795 local terms energy: -287.020909 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -79.479 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -911.402727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.402727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.202727 (E_RNA) where: Base-Base interactions energy: -532.184 where: short stacking energy: -236.246 Base-Backbone interact. energy: -0.775 local terms energy: -263.243526 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -67.841 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -771.870871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.870871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.670871 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -181.043 Base-Backbone interact. energy: -0.669 local terms energy: -232.066298 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -753.309117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.309117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.709117 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -191.296 Base-Backbone interact. energy: 2.764 local terms energy: -238.552357 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -723.196867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.196867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.796867 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -186.326 Base-Backbone interact. energy: -2.608 local terms energy: -190.224399 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -672.173215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.173215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.573215 (E_RNA) where: Base-Base interactions energy: -368.752 where: short stacking energy: -163.895 Base-Backbone interact. energy: -1.742 local terms energy: -199.079853 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1063.550620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.550620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.150620 (E_RNA) where: Base-Base interactions energy: -641.411 where: short stacking energy: -284.318 Base-Backbone interact. energy: -1.550 local terms energy: -307.189270 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -58.473 flat angles C4'-P-C4' energy: -62.280 flat angles P-C4'-P energy: -47.699 tors. eta vs tors. theta energy: -83.978 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1047.964377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.964377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.564377 (E_RNA) where: Base-Base interactions energy: -648.917 where: short stacking energy: -277.827 Base-Backbone interact. energy: -0.585 local terms energy: -285.062916 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -63.204 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -79.181 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1023.404616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.404616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.204616 (E_RNA) where: Base-Base interactions energy: -624.838 where: short stacking energy: -268.449 Base-Backbone interact. energy: -0.986 local terms energy: -282.380921 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -60.178 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -73.941 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -968.967107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.967107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.767107 (E_RNA) where: Base-Base interactions energy: -582.379 where: short stacking energy: -264.481 Base-Backbone interact. energy: 0.294 local terms energy: -271.682099 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -64.733 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -69.572 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -992.747945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.747945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.547945 (E_RNA) where: Base-Base interactions energy: -604.263 where: short stacking energy: -259.396 Base-Backbone interact. energy: -1.890 local terms energy: -271.394586 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -79.523 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -909.283502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.283502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.883502 (E_RNA) where: Base-Base interactions energy: -542.312 where: short stacking energy: -240.574 Base-Backbone interact. energy: -0.836 local terms energy: -252.734803 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -784.401340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.401340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.201340 (E_RNA) where: Base-Base interactions energy: -445.118 where: short stacking energy: -196.183 Base-Backbone interact. energy: 0.952 local terms energy: -225.034605 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -57.964 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -764.986907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.986907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.786907 (E_RNA) where: Base-Base interactions energy: -412.463 where: short stacking energy: -185.353 Base-Backbone interact. energy: 2.302 local terms energy: -239.626309 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -717.621564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.621564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.221564 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -169.007 Base-Backbone interact. energy: -1.391 local terms energy: -193.462513 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -650.062741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.062741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.862741 (E_RNA) where: Base-Base interactions energy: -363.794 where: short stacking energy: -164.573 Base-Backbone interact. energy: 0.184 local terms energy: -171.252625 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1066.771433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.771433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.571433 (E_RNA) where: Base-Base interactions energy: -649.625 where: short stacking energy: -289.550 Base-Backbone interact. energy: -0.240 local terms energy: -301.706565 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -64.512 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -85.117 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1070.660547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.660547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.460547 (E_RNA) where: Base-Base interactions energy: -651.543 where: short stacking energy: -294.229 Base-Backbone interact. energy: -0.995 local terms energy: -302.922119 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -68.266 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -93.201 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1020.040609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.040609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.640609 (E_RNA) where: Base-Base interactions energy: -630.546 where: short stacking energy: -258.330 Base-Backbone interact. energy: -1.459 local terms energy: -274.635898 where: bonds (distance) C4'-P energy: -61.510 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -80.378 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -974.732538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.732538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.332538 (E_RNA) where: Base-Base interactions energy: -587.849 where: short stacking energy: -264.368 Base-Backbone interact. energy: -0.619 local terms energy: -272.864979 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -79.389 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -944.168382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.168382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.768382 (E_RNA) where: Base-Base interactions energy: -581.155 where: short stacking energy: -245.604 Base-Backbone interact. energy: -0.297 local terms energy: -249.316620 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -909.850949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.850949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.250949 (E_RNA) where: Base-Base interactions energy: -535.494 where: short stacking energy: -238.681 Base-Backbone interact. energy: 1.042 local terms energy: -263.798825 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -66.461 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -795.613860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.613860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.013860 (E_RNA) where: Base-Base interactions energy: -458.125 where: short stacking energy: -208.895 Base-Backbone interact. energy: -0.631 local terms energy: -225.257411 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -61.719 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -754.490724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.490724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.890724 (E_RNA) where: Base-Base interactions energy: -425.852 where: short stacking energy: -176.905 Base-Backbone interact. energy: -0.323 local terms energy: -216.716323 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -736.145969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.145969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.745969 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -183.454 Base-Backbone interact. energy: 2.702 local terms energy: -208.658442 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -621.857916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.857916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.257916 (E_RNA) where: Base-Base interactions energy: -336.914 where: short stacking energy: -133.003 Base-Backbone interact. energy: 0.064 local terms energy: -173.407642 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1063.544649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.544649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.144649 (E_RNA) where: Base-Base interactions energy: -638.467 where: short stacking energy: -286.322 Base-Backbone interact. energy: -1.964 local terms energy: -309.713438 where: bonds (distance) C4'-P energy: -66.776 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -86.139 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1067.346246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.346246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.946246 (E_RNA) where: Base-Base interactions energy: -661.669 where: short stacking energy: -303.366 Base-Backbone interact. energy: -1.124 local terms energy: -291.153667 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -82.520 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1024.386755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.386755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.986755 (E_RNA) where: Base-Base interactions energy: -637.599 where: short stacking energy: -281.584 Base-Backbone interact. energy: -2.583 local terms energy: -270.804701 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -75.163 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -947.704503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.704503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.304503 (E_RNA) where: Base-Base interactions energy: -560.822 where: short stacking energy: -251.400 Base-Backbone interact. energy: -1.224 local terms energy: -272.258959 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -60.580 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -73.329 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -939.545064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.545064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.145064 (E_RNA) where: Base-Base interactions energy: -581.326 where: short stacking energy: -245.160 Base-Backbone interact. energy: 4.056 local terms energy: -248.874698 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -901.935828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.935828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.535828 (E_RNA) where: Base-Base interactions energy: -538.963 where: short stacking energy: -243.313 Base-Backbone interact. energy: -1.486 local terms energy: -248.087380 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -781.625636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.625636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.825636 (E_RNA) where: Base-Base interactions energy: -437.871 where: short stacking energy: -209.521 Base-Backbone interact. energy: -1.055 local terms energy: -232.899721 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -56.801 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -54.638 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -772.418191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.418191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.218191 (E_RNA) where: Base-Base interactions energy: -437.826 where: short stacking energy: -194.672 Base-Backbone interact. energy: -1.915 local terms energy: -226.476807 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -737.130344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.130344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.530344 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.564 local terms energy: -218.651541 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -636.818693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.818693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.618693 (E_RNA) where: Base-Base interactions energy: -335.310 where: short stacking energy: -138.362 Base-Backbone interact. energy: -0.641 local terms energy: -185.668020 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1057.512674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.512674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.912674 (E_RNA) where: Base-Base interactions energy: -648.238 where: short stacking energy: -283.841 Base-Backbone interact. energy: -0.183 local terms energy: -297.491274 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -84.485 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1056.467314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.467314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.267314 (E_RNA) where: Base-Base interactions energy: -647.289 where: short stacking energy: -286.509 Base-Backbone interact. energy: -1.332 local terms energy: -292.646412 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -44.021 tors. eta vs tors. theta energy: -82.049 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1019.625321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.625321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.225321 (E_RNA) where: Base-Base interactions energy: -633.368 where: short stacking energy: -276.654 Base-Backbone interact. energy: -2.036 local terms energy: -270.821161 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -970.152673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.152673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.952673 (E_RNA) where: Base-Base interactions energy: -600.914 where: short stacking energy: -254.067 Base-Backbone interact. energy: 3.343 local terms energy: -257.381272 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -63.613 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -952.080203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.080203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.880203 (E_RNA) where: Base-Base interactions energy: -571.964 where: short stacking energy: -267.452 Base-Backbone interact. energy: -0.305 local terms energy: -264.610356 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -77.615 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -950.725217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.725217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.925217 (E_RNA) where: Base-Base interactions energy: -573.160 where: short stacking energy: -243.347 Base-Backbone interact. energy: -1.116 local terms energy: -266.648726 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -61.540 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -68.993 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -834.083729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.083729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.283729 (E_RNA) where: Base-Base interactions energy: -469.170 where: short stacking energy: -223.160 Base-Backbone interact. energy: -0.589 local terms energy: -254.524923 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -65.788 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -775.893457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.893457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.493457 (E_RNA) where: Base-Base interactions energy: -439.755 where: short stacking energy: -185.759 Base-Backbone interact. energy: 0.850 local terms energy: -223.589048 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -771.161887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.161887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.761887 (E_RNA) where: Base-Base interactions energy: -444.413 where: short stacking energy: -192.927 Base-Backbone interact. energy: 1.853 local terms energy: -215.201656 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -657.262683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.262683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.862683 (E_RNA) where: Base-Base interactions energy: -353.267 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.846 local terms energy: -189.750255 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1062.456067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.456067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.056067 (E_RNA) where: Base-Base interactions energy: -652.435 where: short stacking energy: -303.197 Base-Backbone interact. energy: -2.106 local terms energy: -294.515734 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -55.161 flat angles C4'-P-C4' energy: -63.529 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -83.830 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1068.138510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.138510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.738510 (E_RNA) where: Base-Base interactions energy: -661.244 where: short stacking energy: -283.389 Base-Backbone interact. energy: -0.947 local terms energy: -292.548063 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -42.406 tors. eta vs tors. theta energy: -87.999 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1024.146384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.146384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.946384 (E_RNA) where: Base-Base interactions energy: -626.262 where: short stacking energy: -270.529 Base-Backbone interact. energy: 0.497 local terms energy: -283.180877 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -79.307 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -946.065521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.065521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.665521 (E_RNA) where: Base-Base interactions energy: -560.095 where: short stacking energy: -236.825 Base-Backbone interact. energy: 0.491 local terms energy: -273.061752 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -58.152 flat angles C4'-P-C4' energy: -63.218 flat angles P-C4'-P energy: -37.832 tors. eta vs tors. theta energy: -61.594 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -970.536355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.536355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.136355 (E_RNA) where: Base-Base interactions energy: -587.445 where: short stacking energy: -269.978 Base-Backbone interact. energy: -0.047 local terms energy: -269.643532 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -80.282 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -935.410993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.410993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.210993 (E_RNA) where: Base-Base interactions energy: -566.766 where: short stacking energy: -244.744 Base-Backbone interact. energy: -1.676 local terms energy: -251.768983 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -50.408 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -810.722089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.722089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.722089 (E_RNA) where: Base-Base interactions energy: -462.343 where: short stacking energy: -207.478 Base-Backbone interact. energy: 0.979 local terms energy: -241.357936 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -55.352 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -55.156 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -803.836825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.836825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.836825 (E_RNA) where: Base-Base interactions energy: -455.206 where: short stacking energy: -208.191 Base-Backbone interact. energy: 1.951 local terms energy: -242.582369 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -59.804 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -787.963713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.963713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.363713 (E_RNA) where: Base-Base interactions energy: -453.982 where: short stacking energy: -204.157 Base-Backbone interact. energy: 1.281 local terms energy: -223.662213 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -54.813 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -708.567323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.567323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.367323 (E_RNA) where: Base-Base interactions energy: -396.005 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.447 local terms energy: -196.916122 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1060.118787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.118787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.718787 (E_RNA) where: Base-Base interactions energy: -657.374 where: short stacking energy: -291.506 Base-Backbone interact. energy: -1.223 local terms energy: -288.121895 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -64.963 flat angles P-C4'-P energy: -40.239 tors. eta vs tors. theta energy: -88.950 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1046.749174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.749174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.349174 (E_RNA) where: Base-Base interactions energy: -645.257 where: short stacking energy: -282.925 Base-Backbone interact. energy: -1.196 local terms energy: -286.896211 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -61.923 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -83.620 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1006.457614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.457614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.057614 (E_RNA) where: Base-Base interactions energy: -611.508 where: short stacking energy: -260.775 Base-Backbone interact. energy: -0.491 local terms energy: -281.058639 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -75.682 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1008.717888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.717888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.517888 (E_RNA) where: Base-Base interactions energy: -589.205 where: short stacking energy: -253.310 Base-Backbone interact. energy: -1.148 local terms energy: -303.165083 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -49.703 tors. eta vs tors. theta energy: -85.489 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -945.346287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.346287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.746287 (E_RNA) where: Base-Base interactions energy: -585.228 where: short stacking energy: -243.211 Base-Backbone interact. energy: 0.043 local terms energy: -248.561075 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -58.680 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -939.842102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.842102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.442102 (E_RNA) where: Base-Base interactions energy: -589.673 where: short stacking energy: -261.500 Base-Backbone interact. energy: -0.282 local terms energy: -236.487103 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -811.585494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.585494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.185494 (E_RNA) where: Base-Base interactions energy: -462.694 where: short stacking energy: -205.415 Base-Backbone interact. energy: -0.743 local terms energy: -234.749034 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -805.001149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.001149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.801149 (E_RNA) where: Base-Base interactions energy: -471.264 where: short stacking energy: -216.937 Base-Backbone interact. energy: 0.641 local terms energy: -219.178206 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -54.474 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -745.317611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.317611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.717611 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -191.861 Base-Backbone interact. energy: -0.865 local terms energy: -205.676679 where: bonds (distance) C4'-P energy: -36.648 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -694.281734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.281734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.481734 (E_RNA) where: Base-Base interactions energy: -373.256 where: short stacking energy: -169.073 Base-Backbone interact. energy: 0.044 local terms energy: -211.269988 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1088.606937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.606937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.406937 (E_RNA) where: Base-Base interactions energy: -659.718 where: short stacking energy: -279.348 Base-Backbone interact. energy: -1.491 local terms energy: -312.197631 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -60.825 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -48.100 tors. eta vs tors. theta energy: -87.151 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1071.617452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.617452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.017452 (E_RNA) where: Base-Base interactions energy: -657.537 where: short stacking energy: -293.636 Base-Backbone interact. energy: -1.270 local terms energy: -301.210621 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -94.393 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1018.843696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.843696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.643696 (E_RNA) where: Base-Base interactions energy: -610.047 where: short stacking energy: -277.211 Base-Backbone interact. energy: -0.494 local terms energy: -293.102604 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -76.842 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -979.318778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.318778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.118778 (E_RNA) where: Base-Base interactions energy: -592.930 where: short stacking energy: -251.467 Base-Backbone interact. energy: -0.563 local terms energy: -270.625523 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -54.299 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -938.701702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.701702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.501702 (E_RNA) where: Base-Base interactions energy: -573.461 where: short stacking energy: -248.064 Base-Backbone interact. energy: 0.515 local terms energy: -250.555431 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -953.624710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.624710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.424710 (E_RNA) where: Base-Base interactions energy: -578.808 where: short stacking energy: -241.211 Base-Backbone interact. energy: -1.523 local terms energy: -267.093614 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -68.526 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -853.178752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.178752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.578752 (E_RNA) where: Base-Base interactions energy: -493.382 where: short stacking energy: -215.048 Base-Backbone interact. energy: -0.866 local terms energy: -247.330561 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -775.343634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.343634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.743634 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -189.150 Base-Backbone interact. energy: -1.253 local terms energy: -240.588654 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -58.144 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -752.793478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.793478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.193478 (E_RNA) where: Base-Base interactions energy: -426.009 where: short stacking energy: -179.138 Base-Backbone interact. energy: -1.439 local terms energy: -213.745248 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -692.378284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.378284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.778284 (E_RNA) where: Base-Base interactions energy: -380.366 where: short stacking energy: -158.405 Base-Backbone interact. energy: 0.349 local terms energy: -200.761164 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1061.606797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.606797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.006797 (E_RNA) where: Base-Base interactions energy: -638.141 where: short stacking energy: -278.202 Base-Backbone interact. energy: -2.117 local terms energy: -309.748514 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -65.675 flat angles P-C4'-P energy: -50.158 tors. eta vs tors. theta energy: -88.665 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1047.498604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.498604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.098604 (E_RNA) where: Base-Base interactions energy: -628.286 where: short stacking energy: -277.976 Base-Backbone interact. energy: -0.956 local terms energy: -304.856753 where: bonds (distance) C4'-P energy: -56.563 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -85.205 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1000.747300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.747300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.147300 (E_RNA) where: Base-Base interactions energy: -601.882 where: short stacking energy: -280.969 Base-Backbone interact. energy: -0.807 local terms energy: -286.458650 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -76.971 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -957.569589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.569589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.169589 (E_RNA) where: Base-Base interactions energy: -578.262 where: short stacking energy: -246.678 Base-Backbone interact. energy: -0.363 local terms energy: -265.543775 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -74.402 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -963.453766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.453766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.053766 (E_RNA) where: Base-Base interactions energy: -592.032 where: short stacking energy: -234.665 Base-Backbone interact. energy: 1.796 local terms energy: -259.818401 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -68.703 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -938.797702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.797702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.597702 (E_RNA) where: Base-Base interactions energy: -587.854 where: short stacking energy: -253.226 Base-Backbone interact. energy: 6.284 local terms energy: -242.026972 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -837.732246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.732246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.132246 (E_RNA) where: Base-Base interactions energy: -467.318 where: short stacking energy: -192.565 Base-Backbone interact. energy: -0.570 local terms energy: -258.244343 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -803.950336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.950336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.750336 (E_RNA) where: Base-Base interactions energy: -455.220 where: short stacking energy: -199.837 Base-Backbone interact. energy: -1.148 local terms energy: -232.382577 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -58.201 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -748.720686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.720686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.120686 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -181.672 Base-Backbone interact. energy: -1.007 local terms energy: -222.741800 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -729.805519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.805519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.005519 (E_RNA) where: Base-Base interactions energy: -418.294 where: short stacking energy: -170.344 Base-Backbone interact. energy: 0.403 local terms energy: -202.114112 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1066.898247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.898247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.698247 (E_RNA) where: Base-Base interactions energy: -644.017 where: short stacking energy: -278.060 Base-Backbone interact. energy: -0.243 local terms energy: -307.438013 where: bonds (distance) C4'-P energy: -55.627 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -79.699 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1061.403740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.403740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.003740 (E_RNA) where: Base-Base interactions energy: -634.254 where: short stacking energy: -280.870 Base-Backbone interact. energy: -1.116 local terms energy: -312.633532 where: bonds (distance) C4'-P energy: -58.644 bonds (distance) P-C4' energy: -60.620 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -47.046 tors. eta vs tors. theta energy: -87.431 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1005.860444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.860444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.660444 (E_RNA) where: Base-Base interactions energy: -603.336 where: short stacking energy: -274.643 Base-Backbone interact. energy: -0.612 local terms energy: -286.711975 where: bonds (distance) C4'-P energy: -52.815 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -61.337 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -79.539 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -993.309099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.309099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.709099 (E_RNA) where: Base-Base interactions energy: -592.023 where: short stacking energy: -261.946 Base-Backbone interact. energy: -0.758 local terms energy: -288.928856 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -65.562 flat angles P-C4'-P energy: -46.191 tors. eta vs tors. theta energy: -72.853 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -949.181979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.181979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.581979 (E_RNA) where: Base-Base interactions energy: -578.968 where: short stacking energy: -253.972 Base-Backbone interact. energy: -1.866 local terms energy: -256.748409 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -65.966 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -921.703232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.703232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.303232 (E_RNA) where: Base-Base interactions energy: -562.894 where: short stacking energy: -237.987 Base-Backbone interact. energy: -1.430 local terms energy: -243.978772 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -808.916603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.916603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.716603 (E_RNA) where: Base-Base interactions energy: -459.830 where: short stacking energy: -194.333 Base-Backbone interact. energy: -2.464 local terms energy: -231.422762 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -788.051669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.051669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.851669 (E_RNA) where: Base-Base interactions energy: -453.914 where: short stacking energy: -198.231 Base-Backbone interact. energy: -0.538 local terms energy: -218.399950 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -736.084321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.084321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.284321 (E_RNA) where: Base-Base interactions energy: -401.196 where: short stacking energy: -176.312 Base-Backbone interact. energy: -1.577 local terms energy: -223.511720 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -672.251983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.251983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.851983 (E_RNA) where: Base-Base interactions energy: -361.314 where: short stacking energy: -154.940 Base-Backbone interact. energy: -1.441 local terms energy: -196.097695 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1070.315277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.315277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.115277 (E_RNA) where: Base-Base interactions energy: -652.801 where: short stacking energy: -288.771 Base-Backbone interact. energy: 1.528 local terms energy: -303.842317 where: bonds (distance) C4'-P energy: -58.679 bonds (distance) P-C4' energy: -52.701 flat angles C4'-P-C4' energy: -59.666 flat angles P-C4'-P energy: -47.938 tors. eta vs tors. theta energy: -84.858 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1069.689499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.689499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.489499 (E_RNA) where: Base-Base interactions energy: -656.818 where: short stacking energy: -276.784 Base-Backbone interact. energy: -0.890 local terms energy: -296.781288 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -64.898 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -42.590 tors. eta vs tors. theta energy: -84.100 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1016.219010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.219010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.819010 (E_RNA) where: Base-Base interactions energy: -609.111 where: short stacking energy: -263.948 Base-Backbone interact. energy: -0.262 local terms energy: -293.446142 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -59.948 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -82.961 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -966.671450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.671450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.271450 (E_RNA) where: Base-Base interactions energy: -581.391 where: short stacking energy: -254.616 Base-Backbone interact. energy: 0.559 local terms energy: -272.439576 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -41.410 tors. eta vs tors. theta energy: -70.593 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -960.732514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.732514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.132514 (E_RNA) where: Base-Base interactions energy: -575.264 where: short stacking energy: -246.727 Base-Backbone interact. energy: -1.409 local terms energy: -272.460251 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -60.110 flat angles P-C4'-P energy: -40.400 tors. eta vs tors. theta energy: -68.897 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -910.445799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.445799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.045799 (E_RNA) where: Base-Base interactions energy: -555.134 where: short stacking energy: -223.830 Base-Backbone interact. energy: 3.594 local terms energy: -245.505523 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -844.052895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.052895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.852895 (E_RNA) where: Base-Base interactions energy: -470.534 where: short stacking energy: -222.587 Base-Backbone interact. energy: -0.395 local terms energy: -257.923607 where: bonds (distance) C4'-P energy: -54.250 bonds (distance) P-C4' energy: -61.241 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -765.740583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.740583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.340583 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -197.486 Base-Backbone interact. energy: -0.685 local terms energy: -224.112060 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -778.643865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.643865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.843865 (E_RNA) where: Base-Base interactions energy: -460.314 where: short stacking energy: -195.679 Base-Backbone interact. energy: -2.280 local terms energy: -206.250321 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -708.254717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.254717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.854717 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -163.633 Base-Backbone interact. energy: 0.621 local terms energy: -211.740624 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1067.796095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.796095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.596095 (E_RNA) where: Base-Base interactions energy: -652.112 where: short stacking energy: -290.570 Base-Backbone interact. energy: -0.337 local terms energy: -300.147044 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -87.264 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1051.556312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.556312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.156312 (E_RNA) where: Base-Base interactions energy: -639.100 where: short stacking energy: -273.448 Base-Backbone interact. energy: -1.058 local terms energy: -297.998154 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -48.167 tors. eta vs tors. theta energy: -86.620 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1010.545094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.545094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.145094 (E_RNA) where: Base-Base interactions energy: -600.297 where: short stacking energy: -266.004 Base-Backbone interact. energy: -0.791 local terms energy: -296.056944 where: bonds (distance) C4'-P energy: -58.317 bonds (distance) P-C4' energy: -58.082 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -81.172 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -974.202161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.202161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.002161 (E_RNA) where: Base-Base interactions energy: -588.289 where: short stacking energy: -241.199 Base-Backbone interact. energy: 2.276 local terms energy: -272.989291 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -67.323 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -68.188 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -965.995922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.995922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.795922 (E_RNA) where: Base-Base interactions energy: -574.037 where: short stacking energy: -255.935 Base-Backbone interact. energy: 0.218 local terms energy: -276.977162 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -61.662 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -72.329 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -893.873804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.873804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.473804 (E_RNA) where: Base-Base interactions energy: -524.899 where: short stacking energy: -229.312 Base-Backbone interact. energy: -3.204 local terms energy: -252.370280 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -37.711 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -806.700201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.700201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.500201 (E_RNA) where: Base-Base interactions energy: -463.007 where: short stacking energy: -200.200 Base-Backbone interact. energy: -2.122 local terms energy: -226.371135 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -57.351 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -818.855047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.855047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.655047 (E_RNA) where: Base-Base interactions energy: -473.166 where: short stacking energy: -208.259 Base-Backbone interact. energy: -0.629 local terms energy: -229.859636 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -763.024909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.024909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.624909 (E_RNA) where: Base-Base interactions energy: -443.535 where: short stacking energy: -197.105 Base-Backbone interact. energy: -0.773 local terms energy: -205.316116 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -700.672121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.672121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.272121 (E_RNA) where: Base-Base interactions energy: -392.963 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.699 local terms energy: -193.609957 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1056.886883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.886883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.686883 (E_RNA) where: Base-Base interactions energy: -644.572 where: short stacking energy: -283.625 Base-Backbone interact. energy: -0.523 local terms energy: -296.591581 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -56.287 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -45.403 tors. eta vs tors. theta energy: -83.557 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1046.783450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.783450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.583450 (E_RNA) where: Base-Base interactions energy: -632.876 where: short stacking energy: -283.016 Base-Backbone interact. energy: -0.891 local terms energy: -297.816475 where: bonds (distance) C4'-P energy: -49.094 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -83.769 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1019.207943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.207943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.807943 (E_RNA) where: Base-Base interactions energy: -618.061 where: short stacking energy: -275.941 Base-Backbone interact. energy: -1.365 local terms energy: -286.381556 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -79.450 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -985.722748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.722748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.322748 (E_RNA) where: Base-Base interactions energy: -616.898 where: short stacking energy: -265.818 Base-Backbone interact. energy: 2.538 local terms energy: -257.962419 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -71.599 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -933.012718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.012718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.612718 (E_RNA) where: Base-Base interactions energy: -562.163 where: short stacking energy: -241.906 Base-Backbone interact. energy: -0.475 local terms energy: -256.974175 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -66.271 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -897.030025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.030025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.830025 (E_RNA) where: Base-Base interactions energy: -533.742 where: short stacking energy: -222.419 Base-Backbone interact. energy: -1.508 local terms energy: -246.580647 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -58.666 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -786.917427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.917427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.517427 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -179.077 Base-Backbone interact. energy: 2.648 local terms energy: -245.001203 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -55.326 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -790.833738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.833738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.233738 (E_RNA) where: Base-Base interactions energy: -438.014 where: short stacking energy: -204.338 Base-Backbone interact. energy: 0.102 local terms energy: -241.321736 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -747.822847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.822847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.022847 (E_RNA) where: Base-Base interactions energy: -415.938 where: short stacking energy: -182.892 Base-Backbone interact. energy: -1.043 local terms energy: -221.042348 where: bonds (distance) C4'-P energy: -49.675 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -668.326147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.326147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126147 (E_RNA) where: Base-Base interactions energy: -354.727 where: short stacking energy: -151.372 Base-Backbone interact. energy: -1.338 local terms energy: -206.062073 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1081.837623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.837623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.637623 (E_RNA) where: Base-Base interactions energy: -666.225 where: short stacking energy: -301.519 Base-Backbone interact. energy: -1.885 local terms energy: -298.527698 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -65.593 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -84.694 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1043.931314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.931314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.331314 (E_RNA) where: Base-Base interactions energy: -633.008 where: short stacking energy: -283.007 Base-Backbone interact. energy: -0.489 local terms energy: -298.833794 where: bonds (distance) C4'-P energy: -57.460 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -91.102 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1006.710672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.710672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.510672 (E_RNA) where: Base-Base interactions energy: -609.118 where: short stacking energy: -273.102 Base-Backbone interact. energy: -0.646 local terms energy: -281.746584 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -84.474 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -971.372046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.372046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.172046 (E_RNA) where: Base-Base interactions energy: -591.041 where: short stacking energy: -255.731 Base-Backbone interact. energy: -1.134 local terms energy: -263.997044 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -45.680 tors. eta vs tors. theta energy: -71.285 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -918.898018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.898018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.698018 (E_RNA) where: Base-Base interactions energy: -546.656 where: short stacking energy: -216.902 Base-Backbone interact. energy: -1.085 local terms energy: -255.956697 where: bonds (distance) C4'-P energy: -55.943 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -54.490 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -935.188882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.188882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.588882 (E_RNA) where: Base-Base interactions energy: -560.921 where: short stacking energy: -231.968 Base-Backbone interact. energy: -1.470 local terms energy: -261.197625 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -66.048 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -817.401947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.401947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.001947 (E_RNA) where: Base-Base interactions energy: -474.881 where: short stacking energy: -205.743 Base-Backbone interact. energy: -1.287 local terms energy: -227.833845 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -55.192 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -788.900758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.900758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.700758 (E_RNA) where: Base-Base interactions energy: -464.129 where: short stacking energy: -195.711 Base-Backbone interact. energy: 0.258 local terms energy: -209.829663 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -796.279153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.279153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.679153 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -199.803 Base-Backbone interact. energy: -0.017 local terms energy: -241.436816 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -685.467965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.467965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.067965 (E_RNA) where: Base-Base interactions energy: -370.260 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.644 local terms energy: -201.163312 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1076.460891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.460891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.260891 (E_RNA) where: Base-Base interactions energy: -653.896 where: short stacking energy: -292.179 Base-Backbone interact. energy: -1.017 local terms energy: -306.347828 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -62.092 flat angles C4'-P-C4' energy: -63.299 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -82.176 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1045.238095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.238095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.038095 (E_RNA) where: Base-Base interactions energy: -635.004 where: short stacking energy: -272.810 Base-Backbone interact. energy: -0.055 local terms energy: -294.979190 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -60.942 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -81.585 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1028.117487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.117487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.717487 (E_RNA) where: Base-Base interactions energy: -641.744 where: short stacking energy: -289.245 Base-Backbone interact. energy: -0.920 local terms energy: -272.052956 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -74.871 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -952.831402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.831402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.231402 (E_RNA) where: Base-Base interactions energy: -573.757 where: short stacking energy: -250.203 Base-Backbone interact. energy: -0.495 local terms energy: -266.979141 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -68.581 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -901.534803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.534803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.734803 (E_RNA) where: Base-Base interactions energy: -525.847 where: short stacking energy: -238.029 Base-Backbone interact. energy: -1.685 local terms energy: -264.202427 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -921.053348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.053348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.853348 (E_RNA) where: Base-Base interactions energy: -551.677 where: short stacking energy: -221.794 Base-Backbone interact. energy: -1.446 local terms energy: -252.729550 where: bonds (distance) C4'-P energy: -57.227 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -810.131302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.131302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.731302 (E_RNA) where: Base-Base interactions energy: -459.904 where: short stacking energy: -199.954 Base-Backbone interact. energy: 1.157 local terms energy: -237.984573 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -53.009 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -789.459112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.459112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.459112 (E_RNA) where: Base-Base interactions energy: -455.801 where: short stacking energy: -193.260 Base-Backbone interact. energy: 1.163 local terms energy: -226.821168 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -780.750439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.750439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.550439 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -212.842 Base-Backbone interact. energy: -0.112 local terms energy: -222.633910 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -663.235614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.235614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.635614 (E_RNA) where: Base-Base interactions energy: -359.802 where: short stacking energy: -162.709 Base-Backbone interact. energy: -2.312 local terms energy: -189.521094 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1086.718977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.718977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.518977 (E_RNA) where: Base-Base interactions energy: -657.136 where: short stacking energy: -280.881 Base-Backbone interact. energy: -0.725 local terms energy: -313.658613 where: bonds (distance) C4'-P energy: -58.331 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -66.176 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -87.708 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1049.534574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.534574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.934574 (E_RNA) where: Base-Base interactions energy: -626.467 where: short stacking energy: -277.876 Base-Backbone interact. energy: 0.093 local terms energy: -311.560153 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -66.313 flat angles P-C4'-P energy: -48.566 tors. eta vs tors. theta energy: -88.366 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1036.994689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.994689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.794689 (E_RNA) where: Base-Base interactions energy: -631.805 where: short stacking energy: -273.166 Base-Backbone interact. energy: -1.438 local terms energy: -288.551643 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -66.583 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -77.737 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -994.419511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.419511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.019511 (E_RNA) where: Base-Base interactions energy: -598.854 where: short stacking energy: -259.105 Base-Backbone interact. energy: -0.654 local terms energy: -281.511736 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -59.144 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -75.865 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -916.734018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.734018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.334018 (E_RNA) where: Base-Base interactions energy: -552.537 where: short stacking energy: -231.323 Base-Backbone interact. energy: -0.810 local terms energy: -249.987322 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -53.078 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -881.935404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.935404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.535404 (E_RNA) where: Base-Base interactions energy: -531.299 where: short stacking energy: -229.218 Base-Backbone interact. energy: -0.759 local terms energy: -236.477258 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -805.063351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.063351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.863351 (E_RNA) where: Base-Base interactions energy: -465.297 where: short stacking energy: -198.169 Base-Backbone interact. energy: -0.160 local terms energy: -224.406329 where: bonds (distance) C4'-P energy: -39.729 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -54.112 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -798.439982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.439982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.639982 (E_RNA) where: Base-Base interactions energy: -457.241 where: short stacking energy: -197.670 Base-Backbone interact. energy: -1.923 local terms energy: -229.476457 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -51.083 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -57.098 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -798.613609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.613609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.413609 (E_RNA) where: Base-Base interactions energy: -462.828 where: short stacking energy: -201.676 Base-Backbone interact. energy: 0.695 local terms energy: -221.280303 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -650.368098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.368098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.768098 (E_RNA) where: Base-Base interactions energy: -343.649 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.645 local terms energy: -194.474858 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1076.289362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.289362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.889362 (E_RNA) where: Base-Base interactions energy: -663.874 where: short stacking energy: -290.444 Base-Backbone interact. energy: -0.746 local terms energy: -298.268779 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -63.899 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -85.718 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1058.552023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.552023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.152023 (E_RNA) where: Base-Base interactions energy: -645.975 where: short stacking energy: -281.728 Base-Backbone interact. energy: -0.439 local terms energy: -298.738124 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -59.720 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -83.758 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1034.448302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.448302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.048302 (E_RNA) where: Base-Base interactions energy: -628.349 where: short stacking energy: -276.870 Base-Backbone interact. energy: -0.388 local terms energy: -292.311452 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -85.076 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -990.068838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.068838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.668838 (E_RNA) where: Base-Base interactions energy: -601.636 where: short stacking energy: -256.221 Base-Backbone interact. energy: -1.945 local terms energy: -273.087844 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -69.479 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -78.255 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -960.818571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.818571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.618571 (E_RNA) where: Base-Base interactions energy: -572.583 where: short stacking energy: -234.172 Base-Backbone interact. energy: -0.383 local terms energy: -272.652126 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -61.339 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -39.426 tors. eta vs tors. theta energy: -65.778 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -900.789210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.789210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.389210 (E_RNA) where: Base-Base interactions energy: -547.100 where: short stacking energy: -231.255 Base-Backbone interact. energy: -1.957 local terms energy: -238.332065 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -67.954 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -801.993927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.993927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.793927 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -203.989 Base-Backbone interact. energy: -0.597 local terms energy: -249.101930 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -60.749 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -801.916408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.916408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.716408 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -195.299 Base-Backbone interact. energy: 3.703 local terms energy: -250.869278 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -58.335 flat angles P-C4'-P energy: -36.642 tors. eta vs tors. theta energy: -57.648 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -757.489212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.489212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.489212 (E_RNA) where: Base-Base interactions energy: -432.591 where: short stacking energy: -197.471 Base-Backbone interact. energy: -1.116 local terms energy: -215.782268 where: bonds (distance) C4'-P energy: -39.183 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -54.845 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -679.445698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.445698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.245698 (E_RNA) where: Base-Base interactions energy: -370.011 where: short stacking energy: -162.056 Base-Backbone interact. energy: 0.507 local terms energy: -203.741898 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1090.449552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.449552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.249552 (E_RNA) where: Base-Base interactions energy: -672.089 where: short stacking energy: -289.437 Base-Backbone interact. energy: -1.157 local terms energy: -302.003576 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -86.614 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1059.363561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.363561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.963561 (E_RNA) where: Base-Base interactions energy: -640.169 where: short stacking energy: -284.234 Base-Backbone interact. energy: -1.148 local terms energy: -304.645920 where: bonds (distance) C4'-P energy: -59.783 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -86.081 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1022.799117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.799117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.399117 (E_RNA) where: Base-Base interactions energy: -615.326 where: short stacking energy: -274.453 Base-Backbone interact. energy: 0.332 local terms energy: -294.405506 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -51.844 tors. eta vs tors. theta energy: -81.840 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1004.398931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.398931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.198931 (E_RNA) where: Base-Base interactions energy: -614.765 where: short stacking energy: -280.143 Base-Backbone interact. energy: -0.641 local terms energy: -273.792698 where: bonds (distance) C4'-P energy: -54.054 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -75.483 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -940.491580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.491580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.091580 (E_RNA) where: Base-Base interactions energy: -569.222 where: short stacking energy: -238.834 Base-Backbone interact. energy: -2.773 local terms energy: -255.096648 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -917.843706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.843706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.443706 (E_RNA) where: Base-Base interactions energy: -551.170 where: short stacking energy: -245.007 Base-Backbone interact. energy: 0.344 local terms energy: -253.617732 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -54.863 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -75.976 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -806.287115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.287115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.887115 (E_RNA) where: Base-Base interactions energy: -460.184 where: short stacking energy: -193.912 Base-Backbone interact. energy: 1.782 local terms energy: -234.485825 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -809.438928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.438928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.038928 (E_RNA) where: Base-Base interactions energy: -463.507 where: short stacking energy: -215.145 Base-Backbone interact. energy: 0.035 local terms energy: -232.567221 where: bonds (distance) C4'-P energy: -38.298 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -59.082 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -57.197 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -741.865842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.865842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.665842 (E_RNA) where: Base-Base interactions energy: -410.548 where: short stacking energy: -187.481 Base-Backbone interact. energy: -1.045 local terms energy: -215.073552 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -659.111304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.111304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.911304 (E_RNA) where: Base-Base interactions energy: -341.174 where: short stacking energy: -138.427 Base-Backbone interact. energy: -1.914 local terms energy: -200.823360 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1086.391161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.391161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.991161 (E_RNA) where: Base-Base interactions energy: -661.346 where: short stacking energy: -290.758 Base-Backbone interact. energy: -0.408 local terms energy: -311.237987 where: bonds (distance) C4'-P energy: -54.101 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -84.754 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1065.668406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.668406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.468406 (E_RNA) where: Base-Base interactions energy: -652.716 where: short stacking energy: -283.125 Base-Backbone interact. energy: -1.120 local terms energy: -296.632312 where: bonds (distance) C4'-P energy: -57.620 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -88.323 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1026.129713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.129713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.929713 (E_RNA) where: Base-Base interactions energy: -625.392 where: short stacking energy: -270.657 Base-Backbone interact. energy: -1.461 local terms energy: -284.076242 where: bonds (distance) C4'-P energy: -50.146 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -81.756 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -996.345550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.345550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.945550 (E_RNA) where: Base-Base interactions energy: -603.501 where: short stacking energy: -261.526 Base-Backbone interact. energy: 5.472 local terms energy: -284.916048 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -55.922 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -80.561 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -946.252541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.252541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.852541 (E_RNA) where: Base-Base interactions energy: -574.460 where: short stacking energy: -232.869 Base-Backbone interact. energy: -1.005 local terms energy: -257.387727 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -58.527 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -931.421119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.421119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.021119 (E_RNA) where: Base-Base interactions energy: -555.797 where: short stacking energy: -249.417 Base-Backbone interact. energy: -0.515 local terms energy: -261.710057 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -802.557642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.557642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.157642 (E_RNA) where: Base-Base interactions energy: -450.654 where: short stacking energy: -202.609 Base-Backbone interact. energy: -1.609 local terms energy: -236.894505 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -792.042848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.042848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.842848 (E_RNA) where: Base-Base interactions energy: -443.560 where: short stacking energy: -199.952 Base-Backbone interact. energy: 1.071 local terms energy: -234.353428 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -782.715878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.715878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.515878 (E_RNA) where: Base-Base interactions energy: -459.206 where: short stacking energy: -207.142 Base-Backbone interact. energy: -0.068 local terms energy: -217.242490 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -642.819560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.819560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.419560 (E_RNA) where: Base-Base interactions energy: -326.945 where: short stacking energy: -130.842 Base-Backbone interact. energy: -0.409 local terms energy: -202.065668 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1078.238075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.238075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.838075 (E_RNA) where: Base-Base interactions energy: -659.280 where: short stacking energy: -296.301 Base-Backbone interact. energy: -1.184 local terms energy: -304.374758 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -47.099 tors. eta vs tors. theta energy: -87.727 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1076.166992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.166992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.966992 (E_RNA) where: Base-Base interactions energy: -661.039 where: short stacking energy: -292.563 Base-Backbone interact. energy: 0.470 local terms energy: -300.397709 where: bonds (distance) C4'-P energy: -58.751 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -63.260 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -86.370 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1030.470261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.470261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.070261 (E_RNA) where: Base-Base interactions energy: -622.855 where: short stacking energy: -278.869 Base-Backbone interact. energy: 1.327 local terms energy: -295.542909 where: bonds (distance) C4'-P energy: -60.749 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -80.125 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1004.799017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.799017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.199017 (E_RNA) where: Base-Base interactions energy: -610.560 where: short stacking energy: -258.780 Base-Backbone interact. energy: -2.507 local terms energy: -280.132831 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -75.962 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -906.282198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.282198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.882198 (E_RNA) where: Base-Base interactions energy: -531.288 where: short stacking energy: -242.483 Base-Backbone interact. energy: -1.959 local terms energy: -259.635382 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -58.791 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -930.939066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.939066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.739066 (E_RNA) where: Base-Base interactions energy: -560.004 where: short stacking energy: -233.149 Base-Backbone interact. energy: -1.292 local terms energy: -254.442885 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -63.445 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -806.857305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.857305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.257305 (E_RNA) where: Base-Base interactions energy: -452.510 where: short stacking energy: -201.470 Base-Backbone interact. energy: -1.142 local terms energy: -241.605333 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -793.496991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.496991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.496991 (E_RNA) where: Base-Base interactions energy: -459.098 where: short stacking energy: -197.930 Base-Backbone interact. energy: -1.034 local terms energy: -225.365151 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -747.894959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.894959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.894959 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -185.651 Base-Backbone interact. energy: -0.332 local terms energy: -222.456438 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -653.180727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.180727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.980727 (E_RNA) where: Base-Base interactions energy: -354.069 where: short stacking energy: -143.515 Base-Backbone interact. energy: -1.275 local terms energy: -182.636702 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1073.820784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.820784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.620784 (E_RNA) where: Base-Base interactions energy: -665.854 where: short stacking energy: -292.243 Base-Backbone interact. energy: -0.775 local terms energy: -291.992333 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -62.499 flat angles P-C4'-P energy: -48.309 tors. eta vs tors. theta energy: -85.110 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1091.439971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.439971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.839971 (E_RNA) where: Base-Base interactions energy: -677.861 where: short stacking energy: -283.230 Base-Backbone interact. energy: 1.153 local terms energy: -303.131238 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -45.464 tors. eta vs tors. theta energy: -87.972 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1044.524725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.524725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.124725 (E_RNA) where: Base-Base interactions energy: -644.856 where: short stacking energy: -281.135 Base-Backbone interact. energy: -1.960 local terms energy: -284.308713 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -58.494 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -85.400 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -987.669342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.669342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.469342 (E_RNA) where: Base-Base interactions energy: -607.615 where: short stacking energy: -256.408 Base-Backbone interact. energy: -2.288 local terms energy: -262.566587 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -895.589579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.589579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.189579 (E_RNA) where: Base-Base interactions energy: -519.093 where: short stacking energy: -236.960 Base-Backbone interact. energy: -0.689 local terms energy: -262.407390 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -69.665 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -933.602967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.602967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.202967 (E_RNA) where: Base-Base interactions energy: -559.963 where: short stacking energy: -252.440 Base-Backbone interact. energy: -2.960 local terms energy: -257.279637 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -821.966702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.966702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.566702 (E_RNA) where: Base-Base interactions energy: -463.564 where: short stacking energy: -201.619 Base-Backbone interact. energy: -1.729 local terms energy: -243.273233 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -61.986 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -786.688876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.688876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.288876 (E_RNA) where: Base-Base interactions energy: -427.211 where: short stacking energy: -191.965 Base-Backbone interact. energy: -2.074 local terms energy: -244.003332 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -59.436 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -747.842838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.842838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.442838 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -184.391 Base-Backbone interact. energy: 1.765 local terms energy: -222.226202 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -669.639379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.639379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.039379 (E_RNA) where: Base-Base interactions energy: -334.931 where: short stacking energy: -145.547 Base-Backbone interact. energy: -1.081 local terms energy: -222.027980 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -38.491 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1081.287996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.287996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.287996 (E_RNA) where: Base-Base interactions energy: -667.513 where: short stacking energy: -294.975 Base-Backbone interact. energy: -0.051 local terms energy: -305.723546 where: bonds (distance) C4'-P energy: -55.713 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -48.568 tors. eta vs tors. theta energy: -86.122 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1072.331923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.331923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.131923 (E_RNA) where: Base-Base interactions energy: -663.675 where: short stacking energy: -290.746 Base-Backbone interact. energy: -0.929 local terms energy: -292.527218 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -88.838 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1020.329984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.329984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.129984 (E_RNA) where: Base-Base interactions energy: -624.771 where: short stacking energy: -259.814 Base-Backbone interact. energy: -0.436 local terms energy: -279.922973 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -44.663 tors. eta vs tors. theta energy: -80.448 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1016.299500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.299500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.099500 (E_RNA) where: Base-Base interactions energy: -614.093 where: short stacking energy: -264.613 Base-Backbone interact. energy: -0.216 local terms energy: -286.790634 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -80.615 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -934.609958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.609958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.809958 (E_RNA) where: Base-Base interactions energy: -571.852 where: short stacking energy: -249.835 Base-Backbone interact. energy: -0.322 local terms energy: -252.636660 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -73.533 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -834.715336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.715336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.915336 (E_RNA) where: Base-Base interactions energy: -482.538 where: short stacking energy: -210.412 Base-Backbone interact. energy: -0.656 local terms energy: -241.721133 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -814.545308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.545308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.345308 (E_RNA) where: Base-Base interactions energy: -461.449 where: short stacking energy: -185.484 Base-Backbone interact. energy: 2.753 local terms energy: -240.648939 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -819.179494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.179494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.579494 (E_RNA) where: Base-Base interactions energy: -461.228 where: short stacking energy: -192.707 Base-Backbone interact. energy: -1.824 local terms energy: -244.526815 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -54.210 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -722.073747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.073747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.673747 (E_RNA) where: Base-Base interactions energy: -399.917 where: short stacking energy: -188.622 Base-Backbone interact. energy: 0.467 local terms energy: -209.224174 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -55.599 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -649.381638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.381638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.781638 (E_RNA) where: Base-Base interactions energy: -351.785 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.016 local terms energy: -185.980656 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1085.938834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.938834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.738834 (E_RNA) where: Base-Base interactions energy: -673.787 where: short stacking energy: -292.208 Base-Backbone interact. energy: 0.005 local terms energy: -296.956702 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -69.400 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -85.142 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1067.837455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.837455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.637455 (E_RNA) where: Base-Base interactions energy: -647.037 where: short stacking energy: -290.030 Base-Backbone interact. energy: -0.332 local terms energy: -305.268952 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -91.054 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1018.390687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.390687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.990687 (E_RNA) where: Base-Base interactions energy: -632.100 where: short stacking energy: -271.212 Base-Backbone interact. energy: 0.037 local terms energy: -272.927568 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -80.728 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -950.062383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.062383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.862383 (E_RNA) where: Base-Base interactions energy: -573.417 where: short stacking energy: -256.020 Base-Backbone interact. energy: -0.711 local terms energy: -260.734522 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -60.143 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -70.542 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -971.854751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.854751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.654751 (E_RNA) where: Base-Base interactions energy: -594.966 where: short stacking energy: -242.987 Base-Backbone interact. energy: -1.625 local terms energy: -260.062986 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -81.347 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -834.120706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.120706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.520706 (E_RNA) where: Base-Base interactions energy: -484.800 where: short stacking energy: -220.270 Base-Backbone interact. energy: -1.704 local terms energy: -236.017275 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -40.794 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -817.488250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.488250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.288250 (E_RNA) where: Base-Base interactions energy: -479.620 where: short stacking energy: -216.471 Base-Backbone interact. energy: -0.157 local terms energy: -222.510923 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -802.576869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.576869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.376869 (E_RNA) where: Base-Base interactions energy: -474.126 where: short stacking energy: -202.840 Base-Backbone interact. energy: -1.080 local terms energy: -212.170536 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -700.624350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.624350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.624350 (E_RNA) where: Base-Base interactions energy: -374.496 where: short stacking energy: -180.833 Base-Backbone interact. energy: 2.218 local terms energy: -220.346428 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -654.299468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.299468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.899468 (E_RNA) where: Base-Base interactions energy: -339.905 where: short stacking energy: -145.649 Base-Backbone interact. energy: -0.772 local terms energy: -200.222401 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1074.690188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.690188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.490188 (E_RNA) where: Base-Base interactions energy: -657.944 where: short stacking energy: -290.007 Base-Backbone interact. energy: -0.995 local terms energy: -300.550596 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -83.919 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1068.092752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.092752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.492752 (E_RNA) where: Base-Base interactions energy: -650.742 where: short stacking energy: -288.459 Base-Backbone interact. energy: -1.774 local terms energy: -303.976666 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -44.755 tors. eta vs tors. theta energy: -88.538 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1014.962425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.962425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.762425 (E_RNA) where: Base-Base interactions energy: -617.339 where: short stacking energy: -270.393 Base-Backbone interact. energy: -1.431 local terms energy: -280.993045 where: bonds (distance) C4'-P energy: -63.731 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -78.987 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -961.834237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.834237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.034237 (E_RNA) where: Base-Base interactions energy: -574.025 where: short stacking energy: -251.113 Base-Backbone interact. energy: -2.232 local terms energy: -275.776705 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -57.562 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -75.496 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -970.470916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.470916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.270916 (E_RNA) where: Base-Base interactions energy: -600.472 where: short stacking energy: -244.603 Base-Backbone interact. energy: -1.539 local terms energy: -253.260323 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -829.890800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.890800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.690800 (E_RNA) where: Base-Base interactions energy: -479.316 where: short stacking energy: -211.874 Base-Backbone interact. energy: -1.675 local terms energy: -233.699433 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -66.909 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -832.595485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.595485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.395485 (E_RNA) where: Base-Base interactions energy: -484.314 where: short stacking energy: -196.783 Base-Backbone interact. energy: -0.657 local terms energy: -232.424034 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -797.341741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.341741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.941741 (E_RNA) where: Base-Base interactions energy: -467.084 where: short stacking energy: -211.573 Base-Backbone interact. energy: -1.980 local terms energy: -214.877702 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -54.592 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -670.851111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.851111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.651111 (E_RNA) where: Base-Base interactions energy: -357.173 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.322 local terms energy: -198.156201 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -672.157900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.157900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757900 (E_RNA) where: Base-Base interactions energy: -352.036 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.028 local terms energy: -206.693191 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1079.501815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.501815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.301815 (E_RNA) where: Base-Base interactions energy: -661.186 where: short stacking energy: -293.237 Base-Backbone interact. energy: -0.678 local terms energy: -302.437685 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -60.499 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -84.075 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1083.184610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.184610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.784610 (E_RNA) where: Base-Base interactions energy: -662.716 where: short stacking energy: -292.928 Base-Backbone interact. energy: -0.891 local terms energy: -306.177442 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -66.273 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -95.075 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1015.090715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.090715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.690715 (E_RNA) where: Base-Base interactions energy: -611.483 where: short stacking energy: -257.005 Base-Backbone interact. energy: -1.470 local terms energy: -288.737986 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -75.974 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -997.458595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.458595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.058595 (E_RNA) where: Base-Base interactions energy: -603.729 where: short stacking energy: -269.214 Base-Backbone interact. energy: 0.095 local terms energy: -280.425410 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -87.646 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -937.864334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.864334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.064334 (E_RNA) where: Base-Base interactions energy: -562.077 where: short stacking energy: -219.863 Base-Backbone interact. energy: -0.426 local terms energy: -265.561858 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -64.041 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -887.232438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.232438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.832438 (E_RNA) where: Base-Base interactions energy: -519.102 where: short stacking energy: -229.083 Base-Backbone interact. energy: -0.027 local terms energy: -254.703055 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -66.827 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -831.830857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.830857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.430857 (E_RNA) where: Base-Base interactions energy: -477.087 where: short stacking energy: -226.685 Base-Backbone interact. energy: 1.288 local terms energy: -242.631986 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -63.416 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -801.117153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.117153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.917153 (E_RNA) where: Base-Base interactions energy: -471.395 where: short stacking energy: -214.302 Base-Backbone interact. energy: -0.200 local terms energy: -214.321672 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -42.460 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -696.755095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.755095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.355095 (E_RNA) where: Base-Base interactions energy: -371.267 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.472 local terms energy: -211.615558 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -678.070218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.070218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.870218 (E_RNA) where: Base-Base interactions energy: -374.566 where: short stacking energy: -181.057 Base-Backbone interact. energy: -2.389 local terms energy: -194.915477 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1094.092988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.092988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.692988 (E_RNA) where: Base-Base interactions energy: -677.175 where: short stacking energy: -290.161 Base-Backbone interact. energy: 0.466 local terms energy: -303.983482 where: bonds (distance) C4'-P energy: -53.890 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -66.894 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -87.057 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1071.737158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.737158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.337158 (E_RNA) where: Base-Base interactions energy: -648.238 where: short stacking energy: -289.454 Base-Backbone interact. energy: -0.995 local terms energy: -309.104221 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -90.590 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1030.192350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.192350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.992350 (E_RNA) where: Base-Base interactions energy: -629.697 where: short stacking energy: -267.174 Base-Backbone interact. energy: -2.600 local terms energy: -282.695083 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -61.276 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -77.206 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1006.846950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.846950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.646950 (E_RNA) where: Base-Base interactions energy: -612.643 where: short stacking energy: -273.443 Base-Backbone interact. energy: 0.705 local terms energy: -279.708868 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -81.291 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -930.819791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.819791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.819791 (E_RNA) where: Base-Base interactions energy: -555.950 where: short stacking energy: -242.646 Base-Backbone interact. energy: -1.446 local terms energy: -265.423860 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -73.431 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -834.218272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.218272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.018272 (E_RNA) where: Base-Base interactions energy: -480.073 where: short stacking energy: -207.118 Base-Backbone interact. energy: -1.004 local terms energy: -237.940549 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -822.858909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.858909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.458909 (E_RNA) where: Base-Base interactions energy: -461.775 where: short stacking energy: -205.149 Base-Backbone interact. energy: -1.315 local terms energy: -246.368931 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -38.598 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -60.824 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -806.066201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.066201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.866201 (E_RNA) where: Base-Base interactions energy: -469.721 where: short stacking energy: -196.413 Base-Backbone interact. energy: -0.996 local terms energy: -229.149267 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -697.970633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.970633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.370633 (E_RNA) where: Base-Base interactions energy: -375.676 where: short stacking energy: -175.629 Base-Backbone interact. energy: 0.698 local terms energy: -211.392489 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -681.726323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.726323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.526323 (E_RNA) where: Base-Base interactions energy: -368.771 where: short stacking energy: -155.874 Base-Backbone interact. energy: 1.782 local terms energy: -199.537655 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -34.244 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1083.306533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.306533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.706533 (E_RNA) where: Base-Base interactions energy: -662.971 where: short stacking energy: -292.260 Base-Backbone interact. energy: -1.898 local terms energy: -306.837555 where: bonds (distance) C4'-P energy: -57.094 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -43.293 tors. eta vs tors. theta energy: -89.572 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1057.083930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.083930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.883930 (E_RNA) where: Base-Base interactions energy: -656.980 where: short stacking energy: -295.335 Base-Backbone interact. energy: -0.600 local terms energy: -284.303683 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -59.512 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -90.395 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1005.441869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.441869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.041869 (E_RNA) where: Base-Base interactions energy: -621.284 where: short stacking energy: -265.798 Base-Backbone interact. energy: -1.372 local terms energy: -269.385632 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -60.759 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -74.373 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1023.759250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.759250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.359250 (E_RNA) where: Base-Base interactions energy: -625.513 where: short stacking energy: -259.055 Base-Backbone interact. energy: -0.368 local terms energy: -284.478959 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -85.846 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -929.544150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.544150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.944150 (E_RNA) where: Base-Base interactions energy: -562.302 where: short stacking energy: -243.300 Base-Backbone interact. energy: -1.541 local terms energy: -254.101395 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -47.894 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -64.935 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -843.082844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.082844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.482844 (E_RNA) where: Base-Base interactions energy: -493.241 where: short stacking energy: -223.040 Base-Backbone interact. energy: -1.001 local terms energy: -237.240457 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -801.277905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.277905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.077905 (E_RNA) where: Base-Base interactions energy: -464.626 where: short stacking energy: -196.918 Base-Backbone interact. energy: -0.825 local terms energy: -220.626995 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -807.041775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.041775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.441775 (E_RNA) where: Base-Base interactions energy: -485.667 where: short stacking energy: -205.062 Base-Backbone interact. energy: -0.559 local terms energy: -209.216280 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -59.144 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -687.272932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.272932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.872932 (E_RNA) where: Base-Base interactions energy: -377.845 where: short stacking energy: -173.996 Base-Backbone interact. energy: 2.597 local terms energy: -198.625562 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -703.580324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.580324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.980324 (E_RNA) where: Base-Base interactions energy: -382.298 where: short stacking energy: -162.245 Base-Backbone interact. energy: -1.325 local terms energy: -208.357314 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -37.710 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1089.546271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.546271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.346271 (E_RNA) where: Base-Base interactions energy: -667.550 where: short stacking energy: -283.967 Base-Backbone interact. energy: -1.941 local terms energy: -304.855884 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -90.454 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1071.335557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.335557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.935557 (E_RNA) where: Base-Base interactions energy: -656.633 where: short stacking energy: -297.712 Base-Backbone interact. energy: 0.052 local terms energy: -301.354444 where: bonds (distance) C4'-P energy: -56.759 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -60.849 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -89.737 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1008.309119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.309119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.109119 (E_RNA) where: Base-Base interactions energy: -614.726 where: short stacking energy: -261.764 Base-Backbone interact. energy: -2.632 local terms energy: -275.751052 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -72.100 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -992.468455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.468455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.068455 (E_RNA) where: Base-Base interactions energy: -589.255 where: short stacking energy: -273.294 Base-Backbone interact. energy: -0.769 local terms energy: -289.043979 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -61.040 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -81.246 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -909.865188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.865188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.465188 (E_RNA) where: Base-Base interactions energy: -538.509 where: short stacking energy: -229.900 Base-Backbone interact. energy: -0.783 local terms energy: -257.173420 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -41.933 tors. eta vs tors. theta energy: -66.835 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -839.522503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.522503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.322503 (E_RNA) where: Base-Base interactions energy: -480.735 where: short stacking energy: -214.022 Base-Backbone interact. energy: -0.468 local terms energy: -243.119685 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -54.765 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -831.382848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.382848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.582848 (E_RNA) where: Base-Base interactions energy: -474.438 where: short stacking energy: -212.794 Base-Backbone interact. energy: -0.952 local terms energy: -246.192677 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -58.024 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -790.380218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.380218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.980218 (E_RNA) where: Base-Base interactions energy: -461.195 where: short stacking energy: -198.311 Base-Backbone interact. energy: 1.172 local terms energy: -216.956478 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -700.259545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.259545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.059545 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -177.535 Base-Backbone interact. energy: -0.673 local terms energy: -198.189012 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -680.487127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.487127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.287127 (E_RNA) where: Base-Base interactions energy: -359.668 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.059 local terms energy: -205.560656 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1080.204283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.204283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.004283 (E_RNA) where: Base-Base interactions energy: -661.785 where: short stacking energy: -289.319 Base-Backbone interact. energy: -1.367 local terms energy: -301.852613 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -59.236 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1077.509217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.509217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.309217 (E_RNA) where: Base-Base interactions energy: -660.223 where: short stacking energy: -310.375 Base-Backbone interact. energy: -0.579 local terms energy: -301.506682 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -93.165 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1016.844740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.844740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.444740 (E_RNA) where: Base-Base interactions energy: -624.371 where: short stacking energy: -257.601 Base-Backbone interact. energy: -1.465 local terms energy: -277.608450 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -73.094 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1003.026294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.026294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.226294 (E_RNA) where: Base-Base interactions energy: -614.759 where: short stacking energy: -262.619 Base-Backbone interact. energy: -0.389 local terms energy: -278.078325 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -63.059 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -79.344 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -920.587566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.587566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.387566 (E_RNA) where: Base-Base interactions energy: -548.619 where: short stacking energy: -236.363 Base-Backbone interact. energy: -0.448 local terms energy: -256.320870 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -69.810 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -874.485959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.485959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.285959 (E_RNA) where: Base-Base interactions energy: -501.958 where: short stacking energy: -228.743 Base-Backbone interact. energy: -0.486 local terms energy: -256.842156 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -787.862868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.862868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.262868 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -216.485 Base-Backbone interact. energy: 1.219 local terms energy: -236.806350 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -789.903648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.903648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.503648 (E_RNA) where: Base-Base interactions energy: -458.009 where: short stacking energy: -195.241 Base-Backbone interact. energy: 1.013 local terms energy: -219.507385 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -50.149 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -671.185993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.185993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.985993 (E_RNA) where: Base-Base interactions energy: -350.232 where: short stacking energy: -152.929 Base-Backbone interact. energy: -1.284 local terms energy: -204.470222 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -704.938963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.938963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.138963 (E_RNA) where: Base-Base interactions energy: -395.779 where: short stacking energy: -168.407 Base-Backbone interact. energy: 1.852 local terms energy: -201.211552 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1084.911392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.911392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.711392 (E_RNA) where: Base-Base interactions energy: -663.099 where: short stacking energy: -286.011 Base-Backbone interact. energy: -1.687 local terms energy: -304.925852 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -52.223 flat angles C4'-P-C4' energy: -61.304 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -86.009 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1066.319633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.319633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.919633 (E_RNA) where: Base-Base interactions energy: -645.829 where: short stacking energy: -296.228 Base-Backbone interact. energy: -1.095 local terms energy: -305.995573 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -66.897 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -87.316 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1006.667331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.667331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.267331 (E_RNA) where: Base-Base interactions energy: -607.393 where: short stacking energy: -272.788 Base-Backbone interact. energy: -1.391 local terms energy: -284.482449 where: bonds (distance) C4'-P energy: -56.099 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -43.545 tors. eta vs tors. theta energy: -76.240 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -979.148939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.148939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.748939 (E_RNA) where: Base-Base interactions energy: -587.840 where: short stacking energy: -258.598 Base-Backbone interact. energy: 2.288 local terms energy: -280.197249 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -53.288 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -83.587 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -936.520818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.520818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.320818 (E_RNA) where: Base-Base interactions energy: -552.365 where: short stacking energy: -234.452 Base-Backbone interact. energy: -0.793 local terms energy: -268.163085 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -65.042 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -71.771 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -855.954623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.954623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.754623 (E_RNA) where: Base-Base interactions energy: -507.374 where: short stacking energy: -232.862 Base-Backbone interact. energy: -0.035 local terms energy: -233.345718 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -871.138616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.138616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.938616 (E_RNA) where: Base-Base interactions energy: -532.767 where: short stacking energy: -209.178 Base-Backbone interact. energy: -0.154 local terms energy: -223.017750 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -56.797 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -771.388968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.388968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.788968 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -196.746 Base-Backbone interact. energy: 0.262 local terms energy: -232.218916 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -718.571765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.571765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.771765 (E_RNA) where: Base-Base interactions energy: -416.639 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.889 local terms energy: -191.243186 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -714.780674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.780674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.780674 (E_RNA) where: Base-Base interactions energy: -413.253 where: short stacking energy: -162.721 Base-Backbone interact. energy: 2.540 local terms energy: -196.068255 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1080.160040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.160040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.760040 (E_RNA) where: Base-Base interactions energy: -655.413 where: short stacking energy: -284.194 Base-Backbone interact. energy: -1.917 local terms energy: -309.430093 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -65.266 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -90.508 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1072.730124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.730124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.530124 (E_RNA) where: Base-Base interactions energy: -666.997 where: short stacking energy: -298.797 Base-Backbone interact. energy: -0.304 local terms energy: -290.229057 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -60.927 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -83.910 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1027.986874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.986874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.186874 (E_RNA) where: Base-Base interactions energy: -637.392 where: short stacking energy: -278.982 Base-Backbone interact. energy: -1.766 local terms energy: -279.028025 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -84.153 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1010.069197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.069197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.869197 (E_RNA) where: Base-Base interactions energy: -615.834 where: short stacking energy: -248.367 Base-Backbone interact. energy: -2.153 local terms energy: -276.882482 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -77.846 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -909.559062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.559062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.959062 (E_RNA) where: Base-Base interactions energy: -540.240 where: short stacking energy: -236.364 Base-Backbone interact. energy: 0.824 local terms energy: -258.543088 where: bonds (distance) C4'-P energy: -55.873 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -37.773 tors. eta vs tors. theta energy: -70.962 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -896.956322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.956322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.756322 (E_RNA) where: Base-Base interactions energy: -533.692 where: short stacking energy: -248.908 Base-Backbone interact. energy: -0.689 local terms energy: -247.375042 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -880.460474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.460474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.860474 (E_RNA) where: Base-Base interactions energy: -530.228 where: short stacking energy: -230.480 Base-Backbone interact. energy: 1.182 local terms energy: -239.814868 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -63.408 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -747.602381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.602381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.802381 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -204.983 Base-Backbone interact. energy: -1.096 local terms energy: -208.672891 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -714.329903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.329903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929903 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -175.763 Base-Backbone interact. energy: -0.627 local terms energy: -198.766457 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -669.480828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.480828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.680828 (E_RNA) where: Base-Base interactions energy: -372.453 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.666 local terms energy: -186.562052 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1084.331405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.331405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.931405 (E_RNA) where: Base-Base interactions energy: -663.596 where: short stacking energy: -296.103 Base-Backbone interact. energy: -0.437 local terms energy: -306.898302 where: bonds (distance) C4'-P energy: -56.414 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -90.675 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1057.940930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.940930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.740930 (E_RNA) where: Base-Base interactions energy: -646.466 where: short stacking energy: -288.986 Base-Backbone interact. energy: 0.104 local terms energy: -296.378663 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -79.391 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1036.291219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.291219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.891219 (E_RNA) where: Base-Base interactions energy: -625.750 where: short stacking energy: -288.340 Base-Backbone interact. energy: -1.869 local terms energy: -295.272815 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -61.363 flat angles P-C4'-P energy: -43.134 tors. eta vs tors. theta energy: -83.404 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -960.284109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.284109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.084109 (E_RNA) where: Base-Base interactions energy: -566.222 where: short stacking energy: -249.970 Base-Backbone interact. energy: -0.751 local terms energy: -278.110968 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -57.706 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -72.844 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -886.721707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.721707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.521707 (E_RNA) where: Base-Base interactions energy: -524.411 where: short stacking energy: -214.295 Base-Backbone interact. energy: 0.104 local terms energy: -247.215342 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -847.004357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.004357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.204357 (E_RNA) where: Base-Base interactions energy: -493.442 where: short stacking energy: -213.100 Base-Backbone interact. energy: 0.849 local terms energy: -244.612028 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -860.857513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.857513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.657513 (E_RNA) where: Base-Base interactions energy: -507.697 where: short stacking energy: -207.329 Base-Backbone interact. energy: -1.209 local terms energy: -236.752226 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -56.512 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -774.294692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.294692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.894692 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -204.705 Base-Backbone interact. energy: 0.120 local terms energy: -231.289084 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -744.981398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.981398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.781398 (E_RNA) where: Base-Base interactions energy: -397.970 where: short stacking energy: -187.948 Base-Backbone interact. energy: -0.066 local terms energy: -231.745651 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -710.599769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.599769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.199769 (E_RNA) where: Base-Base interactions energy: -396.463 where: short stacking energy: -180.995 Base-Backbone interact. energy: 0.043 local terms energy: -200.780209 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1085.780378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.780378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.380378 (E_RNA) where: Base-Base interactions energy: -670.859 where: short stacking energy: -294.925 Base-Backbone interact. energy: -1.290 local terms energy: -300.232089 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -63.219 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -82.926 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1065.305402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.305402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.905402 (E_RNA) where: Base-Base interactions energy: -652.149 where: short stacking energy: -276.737 Base-Backbone interact. energy: -1.166 local terms energy: -298.590284 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -73.907 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1022.366492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.366492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.166492 (E_RNA) where: Base-Base interactions energy: -627.371 where: short stacking energy: -268.234 Base-Backbone interact. energy: -0.509 local terms energy: -279.286655 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -78.311 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -981.895069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.895069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.695069 (E_RNA) where: Base-Base interactions energy: -603.004 where: short stacking energy: -267.866 Base-Backbone interact. energy: 0.134 local terms energy: -263.825238 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -71.194 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -896.052388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.052388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.852388 (E_RNA) where: Base-Base interactions energy: -537.465 where: short stacking energy: -239.504 Base-Backbone interact. energy: -0.722 local terms energy: -242.665183 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -845.340624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.340624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.140624 (E_RNA) where: Base-Base interactions energy: -484.443 where: short stacking energy: -213.328 Base-Backbone interact. energy: 0.277 local terms energy: -245.973946 where: bonds (distance) C4'-P energy: -59.232 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -58.413 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -882.518333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.518333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.918333 (E_RNA) where: Base-Base interactions energy: -529.657 where: short stacking energy: -227.381 Base-Backbone interact. energy: -1.839 local terms energy: -239.422002 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -61.618 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -794.411272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.411272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.811272 (E_RNA) where: Base-Base interactions energy: -453.521 where: short stacking energy: -202.827 Base-Backbone interact. energy: 0.559 local terms energy: -229.849568 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -63.150 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -730.969322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.969322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.569322 (E_RNA) where: Base-Base interactions energy: -393.277 where: short stacking energy: -184.052 Base-Backbone interact. energy: -0.406 local terms energy: -223.886287 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -52.914 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -690.167134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.167134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.767134 (E_RNA) where: Base-Base interactions energy: -389.597 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.727 local terms energy: -186.442877 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1084.062383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.062383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.862383 (E_RNA) where: Base-Base interactions energy: -654.136 where: short stacking energy: -288.216 Base-Backbone interact. energy: -0.436 local terms energy: -314.290241 where: bonds (distance) C4'-P energy: -61.045 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -89.117 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1041.441912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.441912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.241912 (E_RNA) where: Base-Base interactions energy: -634.523 where: short stacking energy: -266.461 Base-Backbone interact. energy: -1.138 local terms energy: -290.580755 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -69.485 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -80.699 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1015.068159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.068159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.868159 (E_RNA) where: Base-Base interactions energy: -618.974 where: short stacking energy: -257.453 Base-Backbone interact. energy: -2.973 local terms energy: -277.920955 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -60.811 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -76.537 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -992.017680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.017680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.017680 (E_RNA) where: Base-Base interactions energy: -604.478 where: short stacking energy: -258.771 Base-Backbone interact. energy: -0.614 local terms energy: -278.924961 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -75.612 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -866.166908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.166908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.366908 (E_RNA) where: Base-Base interactions energy: -515.252 where: short stacking energy: -222.301 Base-Backbone interact. energy: -1.493 local terms energy: -239.621330 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -879.670778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.670778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.470778 (E_RNA) where: Base-Base interactions energy: -526.037 where: short stacking energy: -225.739 Base-Backbone interact. energy: -0.897 local terms energy: -237.536301 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -816.289741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.289741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.889741 (E_RNA) where: Base-Base interactions energy: -459.019 where: short stacking energy: -211.339 Base-Backbone interact. energy: -0.647 local terms energy: -243.223670 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -63.990 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -770.004687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.004687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.404687 (E_RNA) where: Base-Base interactions energy: -443.595 where: short stacking energy: -208.349 Base-Backbone interact. energy: -0.440 local terms energy: -214.370088 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -51.209 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -716.758451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.758451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.558451 (E_RNA) where: Base-Base interactions energy: -400.871 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.563 local terms energy: -200.124463 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -679.013059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.013059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.413059 (E_RNA) where: Base-Base interactions energy: -383.684 where: short stacking energy: -160.658 Base-Backbone interact. energy: 1.852 local terms energy: -185.581113 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1082.896534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.896534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.496534 (E_RNA) where: Base-Base interactions energy: -660.061 where: short stacking energy: -301.014 Base-Backbone interact. energy: -1.641 local terms energy: -307.794426 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -70.002 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -85.911 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1050.569975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.569975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.969975 (E_RNA) where: Base-Base interactions energy: -648.376 where: short stacking energy: -299.211 Base-Backbone interact. energy: -0.556 local terms energy: -290.038024 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -82.846 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1006.499054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.499054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.099054 (E_RNA) where: Base-Base interactions energy: -618.251 where: short stacking energy: -269.529 Base-Backbone interact. energy: -1.255 local terms energy: -273.593243 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -75.140 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -998.183948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.183948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.983948 (E_RNA) where: Base-Base interactions energy: -597.592 where: short stacking energy: -260.410 Base-Backbone interact. energy: -1.937 local terms energy: -283.455289 where: bonds (distance) C4'-P energy: -54.794 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -59.664 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -79.205 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -886.462606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.462606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.262606 (E_RNA) where: Base-Base interactions energy: -508.874 where: short stacking energy: -230.678 Base-Backbone interact. energy: -3.330 local terms energy: -259.059139 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -892.973814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.973814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.773814 (E_RNA) where: Base-Base interactions energy: -542.434 where: short stacking energy: -228.769 Base-Backbone interact. energy: 3.277 local terms energy: -238.617649 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -804.717727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.717727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.317727 (E_RNA) where: Base-Base interactions energy: -461.158 where: short stacking energy: -217.053 Base-Backbone interact. energy: -0.146 local terms energy: -230.012954 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -53.843 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -754.107423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.107423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.907423 (E_RNA) where: Base-Base interactions energy: -443.324 where: short stacking energy: -200.806 Base-Backbone interact. energy: 2.155 local terms energy: -197.738205 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -705.207132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.207132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807132 (E_RNA) where: Base-Base interactions energy: -373.797 where: short stacking energy: -168.805 Base-Backbone interact. energy: -1.328 local terms energy: -216.681601 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -741.459530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.459530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.659530 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -180.014 Base-Backbone interact. energy: -1.201 local terms energy: -205.901497 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1060.819738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.819738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.619738 (E_RNA) where: Base-Base interactions energy: -643.312 where: short stacking energy: -273.479 Base-Backbone interact. energy: -0.546 local terms energy: -301.761694 where: bonds (distance) C4'-P energy: -61.808 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -65.250 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -82.243 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1069.972960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.972960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.172960 (E_RNA) where: Base-Base interactions energy: -658.047 where: short stacking energy: -296.009 Base-Backbone interact. energy: -0.507 local terms energy: -301.619206 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -64.666 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -92.913 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -980.044935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.044935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.844935 (E_RNA) where: Base-Base interactions energy: -600.890 where: short stacking energy: -258.292 Base-Backbone interact. energy: 1.364 local terms energy: -265.318877 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -69.046 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -986.098001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.098001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.898001 (E_RNA) where: Base-Base interactions energy: -599.034 where: short stacking energy: -269.075 Base-Backbone interact. energy: 0.935 local terms energy: -272.799072 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -77.529 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -931.372946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.372946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.972946 (E_RNA) where: Base-Base interactions energy: -552.571 where: short stacking energy: -242.140 Base-Backbone interact. energy: -2.308 local terms energy: -263.093474 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -60.704 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -62.334 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -874.378479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.378479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.978479 (E_RNA) where: Base-Base interactions energy: -509.223 where: short stacking energy: -221.675 Base-Backbone interact. energy: -1.189 local terms energy: -250.566331 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -57.770 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -773.079012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.079012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.879012 (E_RNA) where: Base-Base interactions energy: -446.871 where: short stacking energy: -198.410 Base-Backbone interact. energy: -0.008 local terms energy: -210.999970 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -55.369 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -748.757105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.757105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.957105 (E_RNA) where: Base-Base interactions energy: -429.935 where: short stacking energy: -194.623 Base-Backbone interact. energy: 0.131 local terms energy: -209.153140 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -776.008690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.008690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.208690 (E_RNA) where: Base-Base interactions energy: -449.209 where: short stacking energy: -197.312 Base-Backbone interact. energy: -0.397 local terms energy: -216.603014 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -731.787135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.787135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.587135 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -203.365 Base-Backbone interact. energy: 2.041 local terms energy: -197.522217 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1069.484729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.484729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.284729 (E_RNA) where: Base-Base interactions energy: -643.620 where: short stacking energy: -280.889 Base-Backbone interact. energy: -1.775 local terms energy: -308.889416 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -61.836 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -89.392 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1069.414276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.414276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.014276 (E_RNA) where: Base-Base interactions energy: -661.066 where: short stacking energy: -292.415 Base-Backbone interact. energy: -1.601 local terms energy: -293.346716 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -45.405 tors. eta vs tors. theta energy: -86.389 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -991.859216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.859216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.459216 (E_RNA) where: Base-Base interactions energy: -600.784 where: short stacking energy: -261.729 Base-Backbone interact. energy: -1.898 local terms energy: -275.777226 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -77.242 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -978.263371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.263371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.863371 (E_RNA) where: Base-Base interactions energy: -582.431 where: short stacking energy: -253.070 Base-Backbone interact. energy: -2.704 local terms energy: -279.727768 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -79.203 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -927.601090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.601090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.401090 (E_RNA) where: Base-Base interactions energy: -556.037 where: short stacking energy: -228.449 Base-Backbone interact. energy: -0.916 local terms energy: -255.448453 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -892.888063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.888063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.488063 (E_RNA) where: Base-Base interactions energy: -541.992 where: short stacking energy: -230.225 Base-Backbone interact. energy: 0.401 local terms energy: -237.897172 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -59.488 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -764.409381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.409381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.609381 (E_RNA) where: Base-Base interactions energy: -428.733 where: short stacking energy: -190.555 Base-Backbone interact. energy: -0.433 local terms energy: -225.443603 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -784.979933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.979933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.579933 (E_RNA) where: Base-Base interactions energy: -443.364 where: short stacking energy: -203.708 Base-Backbone interact. energy: -0.739 local terms energy: -227.476920 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -55.907 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -737.531339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.531339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.731339 (E_RNA) where: Base-Base interactions energy: -395.008 where: short stacking energy: -183.265 Base-Backbone interact. energy: -0.535 local terms energy: -232.188357 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -678.027578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.027578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.627578 (E_RNA) where: Base-Base interactions energy: -378.050 where: short stacking energy: -149.623 Base-Backbone interact. energy: 8.381 local terms energy: -203.958899 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1079.795453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.795453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.395453 (E_RNA) where: Base-Base interactions energy: -648.405 where: short stacking energy: -284.915 Base-Backbone interact. energy: -1.254 local terms energy: -316.737193 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -59.848 flat angles C4'-P-C4' energy: -66.759 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -90.355 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1077.626929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.626929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.026929 (E_RNA) where: Base-Base interactions energy: -666.726 where: short stacking energy: -304.346 Base-Backbone interact. energy: -0.629 local terms energy: -298.671798 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -64.298 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -89.166 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1014.963841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.963841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.763841 (E_RNA) where: Base-Base interactions energy: -612.945 where: short stacking energy: -262.376 Base-Backbone interact. energy: -1.403 local terms energy: -285.416549 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -61.223 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -76.191 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -977.793145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.793145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.593145 (E_RNA) where: Base-Base interactions energy: -581.069 where: short stacking energy: -248.819 Base-Backbone interact. energy: -1.141 local terms energy: -280.382790 where: bonds (distance) C4'-P energy: -55.253 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -78.193 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -933.493815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.493815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.093815 (E_RNA) where: Base-Base interactions energy: -554.838 where: short stacking energy: -232.703 Base-Backbone interact. energy: 1.852 local terms energy: -267.107113 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -67.866 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -895.691064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.691064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.091064 (E_RNA) where: Base-Base interactions energy: -549.048 where: short stacking energy: -222.910 Base-Backbone interact. energy: -0.720 local terms energy: -234.323338 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -59.525 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -829.040955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.040955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.640955 (E_RNA) where: Base-Base interactions energy: -470.987 where: short stacking energy: -212.947 Base-Backbone interact. energy: -0.853 local terms energy: -243.800982 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -59.060 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -757.562993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.562993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.762993 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -201.263 Base-Backbone interact. energy: -0.139 local terms energy: -235.754679 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -749.854014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.854014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.054014 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -182.630 Base-Backbone interact. energy: -0.157 local terms energy: -220.023611 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -664.353680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.353680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.153680 (E_RNA) where: Base-Base interactions energy: -356.158 where: short stacking energy: -156.686 Base-Backbone interact. energy: 0.646 local terms energy: -193.641192 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1089.513459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.513459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.313459 (E_RNA) where: Base-Base interactions energy: -670.177 where: short stacking energy: -289.946 Base-Backbone interact. energy: -0.791 local terms energy: -303.345210 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -67.564 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -91.361 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1079.951199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.951199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.751199 (E_RNA) where: Base-Base interactions energy: -664.162 where: short stacking energy: -286.330 Base-Backbone interact. energy: 1.814 local terms energy: -302.402731 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -57.510 flat angles C4'-P-C4' energy: -67.358 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -82.433 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1008.070947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.070947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.870947 (E_RNA) where: Base-Base interactions energy: -614.818 where: short stacking energy: -256.278 Base-Backbone interact. energy: -2.422 local terms energy: -275.631050 where: bonds (distance) C4'-P energy: -58.791 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -76.347 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -967.164265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.164265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.564265 (E_RNA) where: Base-Base interactions energy: -572.839 where: short stacking energy: -251.479 Base-Backbone interact. energy: -0.305 local terms energy: -282.419772 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -65.728 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -75.805 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -976.347933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.347933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.147933 (E_RNA) where: Base-Base interactions energy: -607.599 where: short stacking energy: -257.960 Base-Backbone interact. energy: -0.544 local terms energy: -253.004988 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -920.060751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.060751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.860751 (E_RNA) where: Base-Base interactions energy: -543.949 where: short stacking energy: -211.811 Base-Backbone interact. energy: -0.314 local terms energy: -260.597904 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -62.587 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -771.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.596749 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -198.676 Base-Backbone interact. energy: -0.333 local terms energy: -232.199816 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -787.970538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.970538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.770538 (E_RNA) where: Base-Base interactions energy: -448.300 where: short stacking energy: -201.717 Base-Backbone interact. energy: -0.691 local terms energy: -232.779082 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -742.143852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.143852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.543852 (E_RNA) where: Base-Base interactions energy: -410.214 where: short stacking energy: -177.802 Base-Backbone interact. energy: 1.294 local terms energy: -221.623779 where: bonds (distance) C4'-P energy: -48.231 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -672.322192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.322192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522192 (E_RNA) where: Base-Base interactions energy: -369.540 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.155 local terms energy: -192.827218 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1097.196447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.196447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.796447 (E_RNA) where: Base-Base interactions energy: -676.261 where: short stacking energy: -292.675 Base-Backbone interact. energy: -0.341 local terms energy: -307.194776 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -61.482 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -82.681 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1054.289797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.289797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.089797 (E_RNA) where: Base-Base interactions energy: -654.519 where: short stacking energy: -279.686 Base-Backbone interact. energy: -0.753 local terms energy: -283.817958 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -81.382 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1007.115097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.115097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.715097 (E_RNA) where: Base-Base interactions energy: -624.595 where: short stacking energy: -255.087 Base-Backbone interact. energy: -1.496 local terms energy: -267.624113 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -39.047 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -977.928814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.928814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.728814 (E_RNA) where: Base-Base interactions energy: -598.239 where: short stacking energy: -271.311 Base-Backbone interact. energy: -0.718 local terms energy: -263.771429 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -60.681 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -78.342 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -998.759848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.759848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.159848 (E_RNA) where: Base-Base interactions energy: -606.278 where: short stacking energy: -271.636 Base-Backbone interact. energy: -0.217 local terms energy: -280.665662 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -44.394 tors. eta vs tors. theta energy: -75.741 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -914.562952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.562952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.362952 (E_RNA) where: Base-Base interactions energy: -538.959 where: short stacking energy: -238.126 Base-Backbone interact. energy: -1.367 local terms energy: -259.036457 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -68.397 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -806.169216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.169216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.569216 (E_RNA) where: Base-Base interactions energy: -461.790 where: short stacking energy: -210.081 Base-Backbone interact. energy: 5.028 local terms energy: -237.806955 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -767.650829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.650829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.250829 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -176.068 Base-Backbone interact. energy: 0.627 local terms energy: -250.021278 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -697.598360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.598360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.198360 (E_RNA) where: Base-Base interactions energy: -394.144 where: short stacking energy: -163.835 Base-Backbone interact. energy: -1.111 local terms energy: -188.942638 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -689.329365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.329365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929365 (E_RNA) where: Base-Base interactions energy: -356.630 where: short stacking energy: -154.430 Base-Backbone interact. energy: 2.453 local terms energy: -221.752585 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1090.846013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.846013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.646013 (E_RNA) where: Base-Base interactions energy: -665.327 where: short stacking energy: -307.226 Base-Backbone interact. energy: -1.243 local terms energy: -309.076010 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -64.472 flat angles P-C4'-P energy: -42.900 tors. eta vs tors. theta energy: -89.786 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1036.243718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.243718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.843718 (E_RNA) where: Base-Base interactions energy: -622.736 where: short stacking energy: -278.860 Base-Backbone interact. energy: -2.456 local terms energy: -297.651683 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -64.294 flat angles P-C4'-P energy: -47.168 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1047.626567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.626567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.226567 (E_RNA) where: Base-Base interactions energy: -642.453 where: short stacking energy: -284.705 Base-Backbone interact. energy: -1.240 local terms energy: -290.533909 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -86.841 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1000.935967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.935967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.735967 (E_RNA) where: Base-Base interactions energy: -599.892 where: short stacking energy: -267.078 Base-Backbone interact. energy: -1.128 local terms energy: -284.716071 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -83.715 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -931.823590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.823590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.423590 (E_RNA) where: Base-Base interactions energy: -556.263 where: short stacking energy: -233.587 Base-Backbone interact. energy: -0.824 local terms energy: -261.336786 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -70.381 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -943.868893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.868893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.268893 (E_RNA) where: Base-Base interactions energy: -571.443 where: short stacking energy: -250.959 Base-Backbone interact. energy: -0.578 local terms energy: -260.248350 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -68.125 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -797.165484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.165484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.765484 (E_RNA) where: Base-Base interactions energy: -444.332 where: short stacking energy: -204.699 Base-Backbone interact. energy: -0.544 local terms energy: -247.890080 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -60.282 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -757.612446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.612446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.412446 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -187.198 Base-Backbone interact. energy: -0.571 local terms energy: -207.212540 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -688.590032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.590032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.190032 (E_RNA) where: Base-Base interactions energy: -364.459 where: short stacking energy: -152.351 Base-Backbone interact. energy: -1.280 local terms energy: -209.451593 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -654.542279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.542279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.342279 (E_RNA) where: Base-Base interactions energy: -366.255 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.953 local terms energy: -172.133735 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1084.005076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.005076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.605076 (E_RNA) where: Base-Base interactions energy: -667.691 where: short stacking energy: -301.027 Base-Backbone interact. energy: -1.992 local terms energy: -300.922176 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -50.891 flat angles C4'-P-C4' energy: -65.796 flat angles P-C4'-P energy: -50.204 tors. eta vs tors. theta energy: -80.166 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1039.520878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.520878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.120878 (E_RNA) where: Base-Base interactions energy: -646.013 where: short stacking energy: -263.436 Base-Backbone interact. energy: -0.570 local terms energy: -279.537229 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -55.346 flat angles P-C4'-P energy: -42.144 tors. eta vs tors. theta energy: -71.202 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -990.908877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.908877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.508877 (E_RNA) where: Base-Base interactions energy: -593.212 where: short stacking energy: -262.574 Base-Backbone interact. energy: -1.506 local terms energy: -282.791177 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -74.318 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1020.795704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.795704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.595704 (E_RNA) where: Base-Base interactions energy: -625.463 where: short stacking energy: -265.335 Base-Backbone interact. energy: -1.129 local terms energy: -279.004020 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -64.309 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -84.735 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -938.895697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.895697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.695697 (E_RNA) where: Base-Base interactions energy: -568.358 where: short stacking energy: -244.748 Base-Backbone interact. energy: -0.929 local terms energy: -254.408722 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -69.665 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -933.571972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.571972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.171972 (E_RNA) where: Base-Base interactions energy: -556.363 where: short stacking energy: -232.478 Base-Backbone interact. energy: -1.596 local terms energy: -262.212725 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -74.899 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -809.567103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.567103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.367103 (E_RNA) where: Base-Base interactions energy: -447.608 where: short stacking energy: -212.963 Base-Backbone interact. energy: -0.827 local terms energy: -245.932387 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -63.191 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -64.076 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -762.674278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.674278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.474278 (E_RNA) where: Base-Base interactions energy: -423.891 where: short stacking energy: -199.040 Base-Backbone interact. energy: 0.128 local terms energy: -223.711243 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -61.511 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -742.364404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.364404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.964404 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -189.950 Base-Backbone interact. energy: -1.057 local terms energy: -210.924442 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -653.212684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.212684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.412684 (E_RNA) where: Base-Base interactions energy: -358.921 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.473 local terms energy: -184.019455 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1086.043703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.043703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.643703 (E_RNA) where: Base-Base interactions energy: -661.673 where: short stacking energy: -289.500 Base-Backbone interact. energy: -2.237 local terms energy: -308.733953 where: bonds (distance) C4'-P energy: -57.385 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -66.793 flat angles P-C4'-P energy: -45.317 tors. eta vs tors. theta energy: -82.750 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1055.008930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.008930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.808930 (E_RNA) where: Base-Base interactions energy: -644.264 where: short stacking energy: -278.138 Base-Backbone interact. energy: -1.834 local terms energy: -293.710995 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -64.446 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -85.114 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1004.639137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.639137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.639137 (E_RNA) where: Base-Base interactions energy: -605.558 where: short stacking energy: -262.600 Base-Backbone interact. energy: -1.138 local terms energy: -289.943443 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -83.098 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1023.146038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.146038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.746038 (E_RNA) where: Base-Base interactions energy: -621.609 where: short stacking energy: -284.420 Base-Backbone interact. energy: -0.027 local terms energy: -288.110229 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -61.109 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -85.321 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -932.964429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.964429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.564429 (E_RNA) where: Base-Base interactions energy: -544.565 where: short stacking energy: -239.608 Base-Backbone interact. energy: -1.149 local terms energy: -273.850393 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -43.990 tors. eta vs tors. theta energy: -70.307 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -868.907730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.907730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.707730 (E_RNA) where: Base-Base interactions energy: -520.194 where: short stacking energy: -222.526 Base-Backbone interact. energy: -2.194 local terms energy: -231.319452 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -57.681 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -62.715 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -806.042325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.042325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.842325 (E_RNA) where: Base-Base interactions energy: -460.229 where: short stacking energy: -205.573 Base-Backbone interact. energy: 1.543 local terms energy: -232.156074 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -737.660978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.660978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.060978 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.098 local terms energy: -223.211676 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -59.078 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -745.006717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.006717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.006717 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -189.844 Base-Backbone interact. energy: -0.473 local terms energy: -213.799879 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -654.471483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.471483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071483 (E_RNA) where: Base-Base interactions energy: -362.401 where: short stacking energy: -171.105 Base-Backbone interact. energy: 0.877 local terms energy: -179.548036 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1067.575230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.575230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.375230 (E_RNA) where: Base-Base interactions energy: -648.971 where: short stacking energy: -283.955 Base-Backbone interact. energy: -1.897 local terms energy: -301.507516 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -44.572 tors. eta vs tors. theta energy: -81.941 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1067.645395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.645395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.045395 (E_RNA) where: Base-Base interactions energy: -646.126 where: short stacking energy: -283.979 Base-Backbone interact. energy: -0.974 local terms energy: -308.945029 where: bonds (distance) C4'-P energy: -59.196 bonds (distance) P-C4' energy: -52.447 flat angles C4'-P-C4' energy: -65.633 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -87.101 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1017.834997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.834997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.434997 (E_RNA) where: Base-Base interactions energy: -622.677 where: short stacking energy: -259.587 Base-Backbone interact. energy: -0.413 local terms energy: -281.344919 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -79.016 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -987.620837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.620837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.220837 (E_RNA) where: Base-Base interactions energy: -607.387 where: short stacking energy: -255.106 Base-Backbone interact. energy: -1.452 local terms energy: -265.381510 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -77.762 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -955.040789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.040789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.640789 (E_RNA) where: Base-Base interactions energy: -574.792 where: short stacking energy: -242.325 Base-Backbone interact. energy: -0.344 local terms energy: -266.504620 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -69.436 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -841.922660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.922660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.722660 (E_RNA) where: Base-Base interactions energy: -483.945 where: short stacking energy: -205.311 Base-Backbone interact. energy: -1.728 local terms energy: -241.050055 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -811.687836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.687836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.487836 (E_RNA) where: Base-Base interactions energy: -462.282 where: short stacking energy: -212.974 Base-Backbone interact. energy: 0.343 local terms energy: -234.548064 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -57.065 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -809.151203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.151203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.951203 (E_RNA) where: Base-Base interactions energy: -480.252 where: short stacking energy: -201.569 Base-Backbone interact. energy: 1.462 local terms energy: -215.161548 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -752.330465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.330465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.930465 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -199.401 Base-Backbone interact. energy: -0.369 local terms energy: -207.488680 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -663.256384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.256384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.656384 (E_RNA) where: Base-Base interactions energy: -341.525 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.380 local terms energy: -209.751246 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1072.943913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.943913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.743913 (E_RNA) where: Base-Base interactions energy: -670.376 where: short stacking energy: -282.920 Base-Backbone interact. energy: -3.857 local terms energy: -283.511042 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -56.558 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -82.496 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1059.845920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.845920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.645920 (E_RNA) where: Base-Base interactions energy: -645.109 where: short stacking energy: -278.111 Base-Backbone interact. energy: -0.918 local terms energy: -298.618312 where: bonds (distance) C4'-P energy: -57.652 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -65.601 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -80.912 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1015.958479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.958479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.758479 (E_RNA) where: Base-Base interactions energy: -624.333 where: short stacking energy: -264.206 Base-Backbone interact. energy: -0.756 local terms energy: -275.669411 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -44.395 tors. eta vs tors. theta energy: -74.709 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -977.031635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.031635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.831635 (E_RNA) where: Base-Base interactions energy: -602.806 where: short stacking energy: -246.196 Base-Backbone interact. energy: 2.149 local terms energy: -261.174338 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -955.601873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.601873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.001873 (E_RNA) where: Base-Base interactions energy: -579.466 where: short stacking energy: -250.534 Base-Backbone interact. energy: 1.444 local terms energy: -265.980334 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -76.978 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -794.373081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.373081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.173081 (E_RNA) where: Base-Base interactions energy: -441.180 where: short stacking energy: -212.773 Base-Backbone interact. energy: -0.432 local terms energy: -237.561048 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -825.181966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.181966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.981966 (E_RNA) where: Base-Base interactions energy: -479.555 where: short stacking energy: -219.255 Base-Backbone interact. energy: -0.227 local terms energy: -230.199715 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -58.280 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -754.229376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.229376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.829376 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -180.070 Base-Backbone interact. energy: -0.120 local terms energy: -230.054083 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -58.823 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -730.936725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.936725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.736725 (E_RNA) where: Base-Base interactions energy: -401.077 where: short stacking energy: -183.689 Base-Backbone interact. energy: -0.825 local terms energy: -213.834263 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -648.355316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.355316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.955316 (E_RNA) where: Base-Base interactions energy: -356.412 where: short stacking energy: -147.128 Base-Backbone interact. energy: -1.266 local terms energy: -177.277377 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1083.180702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.180702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.980702 (E_RNA) where: Base-Base interactions energy: -663.046 where: short stacking energy: -291.254 Base-Backbone interact. energy: -0.036 local terms energy: -304.898604 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -63.121 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -88.080 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1054.965656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.965656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.565656 (E_RNA) where: Base-Base interactions energy: -653.291 where: short stacking energy: -277.425 Base-Backbone interact. energy: -1.425 local terms energy: -286.850016 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -44.373 tors. eta vs tors. theta energy: -83.973 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1031.212606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.212606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.012606 (E_RNA) where: Base-Base interactions energy: -631.085 where: short stacking energy: -269.306 Base-Backbone interact. energy: -1.807 local terms energy: -283.120041 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -66.190 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -76.253 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -982.616213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.616213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.216213 (E_RNA) where: Base-Base interactions energy: -603.683 where: short stacking energy: -240.428 Base-Backbone interact. energy: 0.014 local terms energy: -265.547062 where: bonds (distance) C4'-P energy: -56.117 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -62.353 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -969.916970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.916970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.316970 (E_RNA) where: Base-Base interactions energy: -583.822 where: short stacking energy: -266.191 Base-Backbone interact. energy: -1.644 local terms energy: -272.851723 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -77.040 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -811.308002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.308002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.108002 (E_RNA) where: Base-Base interactions energy: -461.257 where: short stacking energy: -214.289 Base-Backbone interact. energy: 0.134 local terms energy: -234.984828 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -801.682680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.682680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.282680 (E_RNA) where: Base-Base interactions energy: -459.529 where: short stacking energy: -218.668 Base-Backbone interact. energy: -1.920 local terms energy: -226.834495 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -62.100 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -805.318161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.318161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.118161 (E_RNA) where: Base-Base interactions energy: -452.459 where: short stacking energy: -190.388 Base-Backbone interact. energy: -1.297 local terms energy: -236.362377 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -55.320 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -731.779460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.779460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.179460 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -185.628 Base-Backbone interact. energy: 0.466 local terms energy: -208.975189 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -672.728827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.728827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.128827 (E_RNA) where: Base-Base interactions energy: -365.333 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.722 local terms energy: -195.073781 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1073.968153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.968153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.768153 (E_RNA) where: Base-Base interactions energy: -655.357 where: short stacking energy: -289.274 Base-Backbone interact. energy: -0.139 local terms energy: -303.271810 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -88.867 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1059.217884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.217884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.817884 (E_RNA) where: Base-Base interactions energy: -646.855 where: short stacking energy: -281.545 Base-Backbone interact. energy: -0.578 local terms energy: -298.385058 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -66.091 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -89.225 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1052.094690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.094690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.894690 (E_RNA) where: Base-Base interactions energy: -658.758 where: short stacking energy: -285.053 Base-Backbone interact. energy: -0.964 local terms energy: -277.172775 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -78.091 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -981.362091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.362091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.962091 (E_RNA) where: Base-Base interactions energy: -600.450 where: short stacking energy: -231.028 Base-Backbone interact. energy: -1.495 local terms energy: -266.017607 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -55.601 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -68.086 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -958.649711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.649711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.049711 (E_RNA) where: Base-Base interactions energy: -566.710 where: short stacking energy: -251.235 Base-Backbone interact. energy: -0.935 local terms energy: -279.404686 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -57.357 flat angles C4'-P-C4' energy: -63.217 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -76.120 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -834.005983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.005983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.005983 (E_RNA) where: Base-Base interactions energy: -473.249 where: short stacking energy: -218.476 Base-Backbone interact. energy: -0.440 local terms energy: -252.316357 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -763.843315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.843315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.443315 (E_RNA) where: Base-Base interactions energy: -405.592 where: short stacking energy: -195.319 Base-Backbone interact. energy: -0.784 local terms energy: -244.067956 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -769.042167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.042167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.642167 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -184.984 Base-Backbone interact. energy: -1.967 local terms energy: -227.453314 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -686.013869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.013869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.413869 (E_RNA) where: Base-Base interactions energy: -377.518 where: short stacking energy: -176.454 Base-Backbone interact. energy: -0.262 local terms energy: -196.633893 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -685.219229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.219229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.619229 (E_RNA) where: Base-Base interactions energy: -377.270 where: short stacking energy: -169.952 Base-Backbone interact. energy: 1.940 local terms energy: -198.289207 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1062.783955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.783955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.383955 (E_RNA) where: Base-Base interactions energy: -653.203 where: short stacking energy: -291.139 Base-Backbone interact. energy: -0.167 local terms energy: -296.013974 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -84.635 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1053.007643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.007643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.407643 (E_RNA) where: Base-Base interactions energy: -651.473 where: short stacking energy: -290.436 Base-Backbone interact. energy: -2.190 local terms energy: -287.744144 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -85.490 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1041.372494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.372494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.172494 (E_RNA) where: Base-Base interactions energy: -652.440 where: short stacking energy: -281.339 Base-Backbone interact. energy: -0.690 local terms energy: -273.043283 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -57.517 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -80.659 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -987.062814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.062814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.262814 (E_RNA) where: Base-Base interactions energy: -607.279 where: short stacking energy: -268.069 Base-Backbone interact. energy: -1.537 local terms energy: -268.446159 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -929.649442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.649442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.449442 (E_RNA) where: Base-Base interactions energy: -558.632 where: short stacking energy: -251.942 Base-Backbone interact. energy: -0.529 local terms energy: -255.288637 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -72.733 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -776.248659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.248659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.848659 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -200.403 Base-Backbone interact. energy: -1.324 local terms energy: -227.491224 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -61.083 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -796.692026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.692026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.492026 (E_RNA) where: Base-Base interactions energy: -464.588 where: short stacking energy: -207.641 Base-Backbone interact. energy: 0.300 local terms energy: -217.203960 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -747.502133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.502133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.102133 (E_RNA) where: Base-Base interactions energy: -422.918 where: short stacking energy: -184.629 Base-Backbone interact. energy: -0.506 local terms energy: -210.677789 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -719.323695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.323695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.723695 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.500 local terms energy: -215.984020 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -667.198518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.198518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.398518 (E_RNA) where: Base-Base interactions energy: -373.509 where: short stacking energy: -164.189 Base-Backbone interact. energy: -1.605 local terms energy: -191.284741 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1071.497325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.497325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.297325 (E_RNA) where: Base-Base interactions energy: -661.876 where: short stacking energy: -283.514 Base-Backbone interact. energy: -0.207 local terms energy: -294.214947 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -86.465 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1036.223400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.223400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.023400 (E_RNA) where: Base-Base interactions energy: -631.468 where: short stacking energy: -247.592 Base-Backbone interact. energy: -0.934 local terms energy: -288.621802 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -45.525 tors. eta vs tors. theta energy: -74.995 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1035.585767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.585767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.985767 (E_RNA) where: Base-Base interactions energy: -631.865 where: short stacking energy: -280.506 Base-Backbone interact. energy: -0.217 local terms energy: -291.903686 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -88.918 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -951.485853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.485853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.885853 (E_RNA) where: Base-Base interactions energy: -568.017 where: short stacking energy: -250.530 Base-Backbone interact. energy: -1.570 local terms energy: -270.299586 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -70.971 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -898.934299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.934299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.734299 (E_RNA) where: Base-Base interactions energy: -527.776 where: short stacking energy: -218.822 Base-Backbone interact. energy: -0.901 local terms energy: -255.057486 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -59.340 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -821.712168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.712168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.512168 (E_RNA) where: Base-Base interactions energy: -470.582 where: short stacking energy: -210.721 Base-Backbone interact. energy: -1.586 local terms energy: -234.344267 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -60.843 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -769.401405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.401405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.201405 (E_RNA) where: Base-Base interactions energy: -425.495 where: short stacking energy: -174.086 Base-Backbone interact. energy: -1.897 local terms energy: -226.809357 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -716.623557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.623557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.423557 (E_RNA) where: Base-Base interactions energy: -395.068 where: short stacking energy: -177.733 Base-Backbone interact. energy: -0.911 local terms energy: -205.444054 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -751.537869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.537869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.337869 (E_RNA) where: Base-Base interactions energy: -414.238 where: short stacking energy: -186.931 Base-Backbone interact. energy: -0.412 local terms energy: -221.687506 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -685.092138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.092138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.492138 (E_RNA) where: Base-Base interactions energy: -376.918 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.883 local terms energy: -195.691118 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1083.863499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.863499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.463499 (E_RNA) where: Base-Base interactions energy: -658.364 where: short stacking energy: -281.831 Base-Backbone interact. energy: -2.561 local terms energy: -309.538061 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -62.356 flat angles C4'-P-C4' energy: -68.105 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -82.584 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1070.244725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.244725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.044725 (E_RNA) where: Base-Base interactions energy: -648.481 where: short stacking energy: -286.015 Base-Backbone interact. energy: -0.583 local terms energy: -305.981080 where: bonds (distance) C4'-P energy: -57.417 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -83.233 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1047.371460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.371460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.971460 (E_RNA) where: Base-Base interactions energy: -628.373 where: short stacking energy: -282.284 Base-Backbone interact. energy: -1.353 local terms energy: -304.245886 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -92.178 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -977.486845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.486845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.286845 (E_RNA) where: Base-Base interactions energy: -589.256 where: short stacking energy: -253.792 Base-Backbone interact. energy: -0.802 local terms energy: -272.229596 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -72.990 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -907.475135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.475135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.275135 (E_RNA) where: Base-Base interactions energy: -539.145 where: short stacking energy: -224.380 Base-Backbone interact. energy: -1.279 local terms energy: -251.851742 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -51.757 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -63.944 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -836.866010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.866010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.666010 (E_RNA) where: Base-Base interactions energy: -467.351 where: short stacking energy: -217.777 Base-Backbone interact. energy: -0.687 local terms energy: -253.627723 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -58.437 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -797.973251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.973251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.573251 (E_RNA) where: Base-Base interactions energy: -446.106 where: short stacking energy: -209.714 Base-Backbone interact. energy: -1.505 local terms energy: -236.962221 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -799.723667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.723667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.323667 (E_RNA) where: Base-Base interactions energy: -458.042 where: short stacking energy: -199.276 Base-Backbone interact. energy: -0.448 local terms energy: -227.834231 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -760.791580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.791580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.791580 (E_RNA) where: Base-Base interactions energy: -442.957 where: short stacking energy: -175.696 Base-Backbone interact. energy: -1.120 local terms energy: -208.713792 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -654.649950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.649950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.849950 (E_RNA) where: Base-Base interactions energy: -355.093 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.646 local terms energy: -189.110292 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1093.640937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.640937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.240937 (E_RNA) where: Base-Base interactions energy: -688.391 where: short stacking energy: -280.851 Base-Backbone interact. energy: 0.609 local terms energy: -292.458338 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -61.714 flat angles P-C4'-P energy: -44.901 tors. eta vs tors. theta energy: -82.789 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1083.560830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.560830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.360830 (E_RNA) where: Base-Base interactions energy: -664.784 where: short stacking energy: -302.008 Base-Backbone interact. energy: -1.349 local terms energy: -302.228105 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -47.361 tors. eta vs tors. theta energy: -84.536 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1035.479346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.479346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.879346 (E_RNA) where: Base-Base interactions energy: -636.703 where: short stacking energy: -263.837 Base-Backbone interact. energy: -0.166 local terms energy: -287.010785 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -63.681 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -81.127 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -935.583163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.583163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.783163 (E_RNA) where: Base-Base interactions energy: -549.407 where: short stacking energy: -235.942 Base-Backbone interact. energy: -2.089 local terms energy: -274.286983 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -63.481 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -69.711 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -948.945984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.945984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.745984 (E_RNA) where: Base-Base interactions energy: -568.022 where: short stacking energy: -237.251 Base-Backbone interact. energy: -1.925 local terms energy: -263.798236 where: bonds (distance) C4'-P energy: -55.339 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -66.732 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -837.533800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.533800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.333800 (E_RNA) where: Base-Base interactions energy: -460.327 where: short stacking energy: -209.465 Base-Backbone interact. energy: 0.027 local terms energy: -262.033389 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -62.891 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -784.994226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.994226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.794226 (E_RNA) where: Base-Base interactions energy: -451.882 where: short stacking energy: -214.408 Base-Backbone interact. energy: -0.399 local terms energy: -217.513105 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -756.722035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.722035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.522035 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -173.448 Base-Backbone interact. energy: -0.581 local terms energy: -233.495816 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -54.716 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -768.565498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.565498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.165498 (E_RNA) where: Base-Base interactions energy: -446.228 where: short stacking energy: -186.265 Base-Backbone interact. energy: -1.529 local terms energy: -207.409161 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -689.520081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.520081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320081 (E_RNA) where: Base-Base interactions energy: -367.400 where: short stacking energy: -159.149 Base-Backbone interact. energy: -2.112 local terms energy: -204.807789 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1091.792543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.792543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.592543 (E_RNA) where: Base-Base interactions energy: -674.630 where: short stacking energy: -283.419 Base-Backbone interact. energy: 1.994 local terms energy: -303.956617 where: bonds (distance) C4'-P energy: -56.968 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -66.772 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -84.351 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1075.933032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.933032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.733032 (E_RNA) where: Base-Base interactions energy: -674.518 where: short stacking energy: -298.472 Base-Backbone interact. energy: -1.033 local terms energy: -285.181780 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -86.674 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1049.154398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.154398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.754398 (E_RNA) where: Base-Base interactions energy: -635.012 where: short stacking energy: -273.928 Base-Backbone interact. energy: -0.932 local terms energy: -299.810927 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -66.074 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -89.371 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -954.404278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.404278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.604278 (E_RNA) where: Base-Base interactions energy: -582.643 where: short stacking energy: -255.688 Base-Backbone interact. energy: -2.653 local terms energy: -259.308120 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -68.627 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -957.217519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.217519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.017519 (E_RNA) where: Base-Base interactions energy: -582.838 where: short stacking energy: -255.213 Base-Backbone interact. energy: -1.168 local terms energy: -258.011437 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -72.124 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -854.977797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.977797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.777797 (E_RNA) where: Base-Base interactions energy: -499.477 where: short stacking energy: -215.250 Base-Backbone interact. energy: 1.600 local terms energy: -241.900853 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -56.255 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -800.371411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.371411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.771411 (E_RNA) where: Base-Base interactions energy: -459.357 where: short stacking energy: -204.841 Base-Backbone interact. energy: 1.442 local terms energy: -230.856279 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -782.987369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.987369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.587369 (E_RNA) where: Base-Base interactions energy: -446.394 where: short stacking energy: -193.805 Base-Backbone interact. energy: 1.747 local terms energy: -224.940258 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -675.830167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.830167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.430167 (E_RNA) where: Base-Base interactions energy: -361.475 where: short stacking energy: -162.259 Base-Backbone interact. energy: -1.161 local terms energy: -199.793510 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -709.459422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.459422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.059422 (E_RNA) where: Base-Base interactions energy: -404.020 where: short stacking energy: -175.246 Base-Backbone interact. energy: -0.032 local terms energy: -192.007982 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1078.962828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.962828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.562828 (E_RNA) where: Base-Base interactions energy: -679.861 where: short stacking energy: -289.189 Base-Backbone interact. energy: -2.556 local terms energy: -283.145493 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1072.652503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.652503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.252503 (E_RNA) where: Base-Base interactions energy: -664.439 where: short stacking energy: -283.461 Base-Backbone interact. energy: -1.235 local terms energy: -293.578664 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -64.060 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -85.240 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1037.803663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.803663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.603663 (E_RNA) where: Base-Base interactions energy: -640.331 where: short stacking energy: -283.445 Base-Backbone interact. energy: 0.962 local terms energy: -283.234802 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -82.467 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -961.786749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.786749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.586749 (E_RNA) where: Base-Base interactions energy: -581.940 where: short stacking energy: -244.670 Base-Backbone interact. energy: -1.095 local terms energy: -263.551372 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -937.869159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.869159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.469159 (E_RNA) where: Base-Base interactions energy: -556.884 where: short stacking energy: -233.114 Base-Backbone interact. energy: -2.099 local terms energy: -265.486475 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -75.111 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -847.861563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.861563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.461563 (E_RNA) where: Base-Base interactions energy: -492.198 where: short stacking energy: -205.438 Base-Backbone interact. energy: -2.189 local terms energy: -240.073964 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -779.987459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.987459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.587459 (E_RNA) where: Base-Base interactions energy: -447.890 where: short stacking energy: -208.944 Base-Backbone interact. energy: -1.299 local terms energy: -217.398712 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -54.804 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -804.659914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.659914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.859914 (E_RNA) where: Base-Base interactions energy: -463.134 where: short stacking energy: -211.646 Base-Backbone interact. energy: -0.547 local terms energy: -231.178910 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -692.100486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.100486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.300486 (E_RNA) where: Base-Base interactions energy: -396.193 where: short stacking energy: -190.561 Base-Backbone interact. energy: -1.064 local terms energy: -185.043236 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -716.883492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.883492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.683492 (E_RNA) where: Base-Base interactions energy: -389.443 where: short stacking energy: -183.957 Base-Backbone interact. energy: -1.429 local terms energy: -219.811736 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1065.334030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.334030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.934030 (E_RNA) where: Base-Base interactions energy: -680.944 where: short stacking energy: -296.201 Base-Backbone interact. energy: -3.174 local terms energy: -267.815903 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -79.707 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1068.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.793744 (E_RNA) where: Base-Base interactions energy: -653.920 where: short stacking energy: -290.831 Base-Backbone interact. energy: -1.396 local terms energy: -299.477815 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -63.905 flat angles P-C4'-P energy: -45.569 tors. eta vs tors. theta energy: -94.965 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1037.091579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.091579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.891579 (E_RNA) where: Base-Base interactions energy: -652.691 where: short stacking energy: -282.408 Base-Backbone interact. energy: 1.010 local terms energy: -270.210998 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -86.289 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -954.118810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.118810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.318810 (E_RNA) where: Base-Base interactions energy: -571.610 where: short stacking energy: -235.469 Base-Backbone interact. energy: -0.832 local terms energy: -271.877321 where: bonds (distance) C4'-P energy: -53.751 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -48.742 tors. eta vs tors. theta energy: -68.369 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -925.455802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.455802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.055802 (E_RNA) where: Base-Base interactions energy: -556.113 where: short stacking energy: -239.817 Base-Backbone interact. energy: 3.012 local terms energy: -258.954549 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -72.274 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -854.552823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.552823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.352823 (E_RNA) where: Base-Base interactions energy: -491.431 where: short stacking energy: -228.561 Base-Backbone interact. energy: -0.733 local terms energy: -247.188359 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -60.422 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -840.773913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.773913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.573913 (E_RNA) where: Base-Base interactions energy: -500.828 where: short stacking energy: -218.690 Base-Backbone interact. energy: 1.332 local terms energy: -226.077591 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -796.060343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.060343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.260343 (E_RNA) where: Base-Base interactions energy: -444.846 where: short stacking energy: -190.651 Base-Backbone interact. energy: -1.339 local terms energy: -240.074938 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -59.369 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -687.631594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.631594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.031594 (E_RNA) where: Base-Base interactions energy: -395.727 where: short stacking energy: -167.078 Base-Backbone interact. energy: -2.041 local terms energy: -178.264081 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -685.211106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.211106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.811106 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -180.764 Base-Backbone interact. energy: 1.134 local terms energy: -177.230156 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -38.820 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1070.040314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.040314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.840314 (E_RNA) where: Base-Base interactions energy: -652.311 where: short stacking energy: -280.241 Base-Backbone interact. energy: -0.531 local terms energy: -301.998630 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -56.434 flat angles C4'-P-C4' energy: -65.155 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -84.521 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1066.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.460769 (E_RNA) where: Base-Base interactions energy: -649.924 where: short stacking energy: -288.669 Base-Backbone interact. energy: -1.635 local terms energy: -301.902514 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -69.664 flat angles P-C4'-P energy: -42.123 tors. eta vs tors. theta energy: -84.806 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1036.392905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.392905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.792905 (E_RNA) where: Base-Base interactions energy: -632.947 where: short stacking energy: -263.494 Base-Backbone interact. energy: -0.382 local terms energy: -291.464328 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -57.386 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -78.550 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -974.562854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.562854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.162854 (E_RNA) where: Base-Base interactions energy: -588.649 where: short stacking energy: -257.547 Base-Backbone interact. energy: -2.603 local terms energy: -269.911171 where: bonds (distance) C4'-P energy: -52.860 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -78.231 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -910.658149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.658149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.458149 (E_RNA) where: Base-Base interactions energy: -547.410 where: short stacking energy: -222.534 Base-Backbone interact. energy: 5.037 local terms energy: -253.085255 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -60.572 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -887.664821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.664821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.864821 (E_RNA) where: Base-Base interactions energy: -513.105 where: short stacking energy: -234.408 Base-Backbone interact. energy: -1.548 local terms energy: -263.212068 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -60.451 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -823.320305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.320305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.720305 (E_RNA) where: Base-Base interactions energy: -470.066 where: short stacking energy: -202.659 Base-Backbone interact. energy: -0.312 local terms energy: -241.342235 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -56.069 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -809.555015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.555015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.355015 (E_RNA) where: Base-Base interactions energy: -466.346 where: short stacking energy: -205.785 Base-Backbone interact. energy: -0.588 local terms energy: -227.421573 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -676.817465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.817465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.417465 (E_RNA) where: Base-Base interactions energy: -357.910 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.743 local terms energy: -204.763962 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -678.229520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.229520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.829520 (E_RNA) where: Base-Base interactions energy: -386.067 where: short stacking energy: -159.370 Base-Backbone interact. energy: 1.813 local terms energy: -180.575387 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1095.015235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.015235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.615235 (E_RNA) where: Base-Base interactions energy: -680.980 where: short stacking energy: -307.434 Base-Backbone interact. energy: -1.417 local terms energy: -299.218871 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -90.279 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1055.836181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.836181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.436181 (E_RNA) where: Base-Base interactions energy: -638.575 where: short stacking energy: -265.088 Base-Backbone interact. energy: -3.156 local terms energy: -300.705349 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -61.207 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -82.837 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1020.479446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.479446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.079446 (E_RNA) where: Base-Base interactions energy: -627.513 where: short stacking energy: -260.077 Base-Backbone interact. energy: -0.146 local terms energy: -279.420420 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -78.252 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -982.329551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.329551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.729551 (E_RNA) where: Base-Base interactions energy: -593.766 where: short stacking energy: -261.798 Base-Backbone interact. energy: -2.510 local terms energy: -274.452891 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -46.978 tors. eta vs tors. theta energy: -78.676 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -925.496722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.496722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.096722 (E_RNA) where: Base-Base interactions energy: -544.861 where: short stacking energy: -237.477 Base-Backbone interact. energy: -1.344 local terms energy: -265.891593 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -73.877 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -887.955444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.955444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.755444 (E_RNA) where: Base-Base interactions energy: -525.782 where: short stacking energy: -245.092 Base-Backbone interact. energy: -0.270 local terms energy: -246.702769 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -813.044154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.044154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.444154 (E_RNA) where: Base-Base interactions energy: -457.714 where: short stacking energy: -212.889 Base-Backbone interact. energy: 0.578 local terms energy: -244.307604 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -41.290 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -790.689274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.689274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.089274 (E_RNA) where: Base-Base interactions energy: -440.873 where: short stacking energy: -201.038 Base-Backbone interact. energy: -1.004 local terms energy: -237.212011 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -684.290898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.290898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.890898 (E_RNA) where: Base-Base interactions energy: -363.758 where: short stacking energy: -164.719 Base-Backbone interact. energy: 0.844 local terms energy: -207.976596 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -650.553278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.553278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.953278 (E_RNA) where: Base-Base interactions energy: -355.993 where: short stacking energy: -157.915 Base-Backbone interact. energy: 5.341 local terms energy: -188.300589 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1100.070294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.070294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.870294 (E_RNA) where: Base-Base interactions energy: -674.916 where: short stacking energy: -296.699 Base-Backbone interact. energy: -0.558 local terms energy: -309.396364 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -60.874 flat angles C4'-P-C4' energy: -66.936 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -90.355 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1030.967430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.967430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.567430 (E_RNA) where: Base-Base interactions energy: -622.074 where: short stacking energy: -274.665 Base-Backbone interact. energy: -0.213 local terms energy: -295.281074 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -61.846 flat angles P-C4'-P energy: -48.992 tors. eta vs tors. theta energy: -78.355 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1008.007627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.007627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.607627 (E_RNA) where: Base-Base interactions energy: -613.112 where: short stacking energy: -254.416 Base-Backbone interact. energy: -2.391 local terms energy: -279.104512 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -62.751 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -71.903 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -908.189530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.189530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.789530 (E_RNA) where: Base-Base interactions energy: -531.960 where: short stacking energy: -230.377 Base-Backbone interact. energy: -0.041 local terms energy: -262.788299 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -67.874 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -952.278055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.278055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.678055 (E_RNA) where: Base-Base interactions energy: -565.244 where: short stacking energy: -232.281 Base-Backbone interact. energy: -2.092 local terms energy: -273.341988 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -879.105446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.105446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.905446 (E_RNA) where: Base-Base interactions energy: -495.810 where: short stacking energy: -214.053 Base-Backbone interact. energy: 0.470 local terms energy: -268.565630 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -61.541 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -821.340383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.340383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.940383 (E_RNA) where: Base-Base interactions energy: -473.458 where: short stacking energy: -222.771 Base-Backbone interact. energy: 4.452 local terms energy: -238.934810 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -60.216 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -750.354629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.354629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.154629 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -192.280 Base-Backbone interact. energy: 0.344 local terms energy: -205.241634 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -695.051828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.051828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451828 (E_RNA) where: Base-Base interactions energy: -379.287 where: short stacking energy: -168.586 Base-Backbone interact. energy: -0.053 local terms energy: -204.112037 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -686.822535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.822535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222535 (E_RNA) where: Base-Base interactions energy: -365.609 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.688 local terms energy: -208.925239 where: bonds (distance) C4'-P energy: -48.720 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1090.530109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.530109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.330109 (E_RNA) where: Base-Base interactions energy: -667.493 where: short stacking energy: -302.235 Base-Backbone interact. energy: 0.592 local terms energy: -308.429627 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -64.520 flat angles P-C4'-P energy: -49.178 tors. eta vs tors. theta energy: -91.212 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1057.795486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.795486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.595486 (E_RNA) where: Base-Base interactions energy: -644.154 where: short stacking energy: -283.052 Base-Backbone interact. energy: 0.466 local terms energy: -298.907164 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -44.193 tors. eta vs tors. theta energy: -81.818 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1034.145158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.145158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.945158 (E_RNA) where: Base-Base interactions energy: -638.507 where: short stacking energy: -258.488 Base-Backbone interact. energy: -1.011 local terms energy: -279.427324 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -63.347 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -76.591 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -902.854278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.854278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.654278 (E_RNA) where: Base-Base interactions energy: -525.234 where: short stacking energy: -241.388 Base-Backbone interact. energy: -0.839 local terms energy: -261.580561 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -909.462825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.462825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.062825 (E_RNA) where: Base-Base interactions energy: -523.262 where: short stacking energy: -237.427 Base-Backbone interact. energy: -0.551 local terms energy: -272.249550 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -915.081279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.081279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.881279 (E_RNA) where: Base-Base interactions energy: -559.343 where: short stacking energy: -244.929 Base-Backbone interact. energy: -1.376 local terms energy: -239.162270 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -68.425 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -814.927258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.927258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.527258 (E_RNA) where: Base-Base interactions energy: -451.829 where: short stacking energy: -198.765 Base-Backbone interact. energy: -0.273 local terms energy: -249.424859 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -58.702 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -773.493899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.493899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.093899 (E_RNA) where: Base-Base interactions energy: -431.479 where: short stacking energy: -188.670 Base-Backbone interact. energy: -1.994 local terms energy: -226.621363 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -693.199611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.199611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.799611 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -158.909 Base-Backbone interact. energy: -1.762 local terms energy: -202.685360 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -726.766571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.766571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.166571 (E_RNA) where: Base-Base interactions energy: -415.861 where: short stacking energy: -185.559 Base-Backbone interact. energy: -1.004 local terms energy: -198.301422 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1086.896956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.896956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.696956 (E_RNA) where: Base-Base interactions energy: -662.034 where: short stacking energy: -298.522 Base-Backbone interact. energy: -5.322 local terms energy: -304.341675 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -60.185 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -91.344 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1073.864480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.864480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.664480 (E_RNA) where: Base-Base interactions energy: -649.983 where: short stacking energy: -286.478 Base-Backbone interact. energy: -0.178 local terms energy: -308.503454 where: bonds (distance) C4'-P energy: -56.335 bonds (distance) P-C4' energy: -61.055 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -87.001 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1031.520825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.520825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.320825 (E_RNA) where: Base-Base interactions energy: -623.416 where: short stacking energy: -272.397 Base-Backbone interact. energy: -1.466 local terms energy: -291.439463 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -84.159 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -899.008782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.008782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.808782 (E_RNA) where: Base-Base interactions energy: -536.850 where: short stacking energy: -236.579 Base-Backbone interact. energy: -0.266 local terms energy: -246.692951 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -66.855 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -887.553832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.553832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.353832 (E_RNA) where: Base-Base interactions energy: -518.125 where: short stacking energy: -225.791 Base-Backbone interact. energy: -0.740 local terms energy: -253.488311 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -58.039 flat angles C4'-P-C4' energy: -60.387 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -67.574 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -932.636323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.636323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.436323 (E_RNA) where: Base-Base interactions energy: -566.614 where: short stacking energy: -249.160 Base-Backbone interact. energy: -1.643 local terms energy: -249.178605 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -74.835 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -822.889769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.889769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.289769 (E_RNA) where: Base-Base interactions energy: -486.506 where: short stacking energy: -226.702 Base-Backbone interact. energy: 2.518 local terms energy: -227.301696 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -62.712 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -769.136965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.136965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.736965 (E_RNA) where: Base-Base interactions energy: -450.963 where: short stacking energy: -188.944 Base-Backbone interact. energy: 1.151 local terms energy: -205.925009 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -691.748322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.748322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.548322 (E_RNA) where: Base-Base interactions energy: -380.198 where: short stacking energy: -151.872 Base-Backbone interact. energy: -1.369 local terms energy: -194.981616 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -718.868839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.868839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.468839 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -171.417 Base-Backbone interact. energy: 0.656 local terms energy: -184.196643 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1069.555191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.555191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.155191 (E_RNA) where: Base-Base interactions energy: -653.680 where: short stacking energy: -286.018 Base-Backbone interact. energy: 1.220 local terms energy: -303.694745 where: bonds (distance) C4'-P energy: -58.192 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -81.849 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1069.192997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.192997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.592997 (E_RNA) where: Base-Base interactions energy: -657.053 where: short stacking energy: -279.604 Base-Backbone interact. energy: -0.395 local terms energy: -300.145378 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -45.163 tors. eta vs tors. theta energy: -84.422 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1066.570616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.570616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.170616 (E_RNA) where: Base-Base interactions energy: -664.275 where: short stacking energy: -280.757 Base-Backbone interact. energy: -0.804 local terms energy: -288.091033 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -82.856 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -906.603343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.603343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.403343 (E_RNA) where: Base-Base interactions energy: -528.956 where: short stacking energy: -240.692 Base-Backbone interact. energy: 1.105 local terms energy: -263.552547 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -980.061240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.061240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.261240 (E_RNA) where: Base-Base interactions energy: -593.122 where: short stacking energy: -261.070 Base-Backbone interact. energy: -0.504 local terms energy: -276.635466 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -73.591 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -846.704186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.704186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.104186 (E_RNA) where: Base-Base interactions energy: -483.819 where: short stacking energy: -213.209 Base-Backbone interact. energy: -0.957 local terms energy: -250.328972 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -64.207 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -775.387688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.387688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.187688 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -201.178 Base-Backbone interact. energy: 0.350 local terms energy: -233.357478 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -787.409721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.409721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.009721 (E_RNA) where: Base-Base interactions energy: -469.070 where: short stacking energy: -207.195 Base-Backbone interact. energy: -0.225 local terms energy: -204.715202 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -691.569580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.569580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769580 (E_RNA) where: Base-Base interactions energy: -381.759 where: short stacking energy: -147.803 Base-Backbone interact. energy: -2.415 local terms energy: -197.596056 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -719.381730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.381730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.981730 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -173.396 Base-Backbone interact. energy: 3.012 local terms energy: -199.323822 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1081.641094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.641094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.241094 (E_RNA) where: Base-Base interactions energy: -653.202 where: short stacking energy: -280.937 Base-Backbone interact. energy: 0.078 local terms energy: -315.117031 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -47.648 tors. eta vs tors. theta energy: -90.025 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1073.513723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.513723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.113723 (E_RNA) where: Base-Base interactions energy: -648.518 where: short stacking energy: -290.465 Base-Backbone interact. energy: -1.252 local terms energy: -310.343265 where: bonds (distance) C4'-P energy: -60.788 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -62.661 flat angles P-C4'-P energy: -45.840 tors. eta vs tors. theta energy: -86.184 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1056.892319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.892319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.492319 (E_RNA) where: Base-Base interactions energy: -660.365 where: short stacking energy: -272.644 Base-Backbone interact. energy: -3.568 local terms energy: -279.559568 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -81.078 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -983.062935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.062935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.462935 (E_RNA) where: Base-Base interactions energy: -598.145 where: short stacking energy: -254.411 Base-Backbone interact. energy: -0.629 local terms energy: -272.688715 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -60.693 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -918.072248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.072248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.672248 (E_RNA) where: Base-Base interactions energy: -551.293 where: short stacking energy: -237.809 Base-Backbone interact. energy: 2.519 local terms energy: -255.897781 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -64.892 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -825.692238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.692238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.492238 (E_RNA) where: Base-Base interactions energy: -472.714 where: short stacking energy: -209.763 Base-Backbone interact. energy: 0.778 local terms energy: -238.555830 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -827.456679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.456679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.056679 (E_RNA) where: Base-Base interactions energy: -480.224 where: short stacking energy: -226.744 Base-Backbone interact. energy: -0.374 local terms energy: -233.459156 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -773.646989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.646989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.646989 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -179.914 Base-Backbone interact. energy: -0.736 local terms energy: -224.103246 where: bonds (distance) C4'-P energy: -50.331 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -686.055542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.055542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.055542 (E_RNA) where: Base-Base interactions energy: -384.400 where: short stacking energy: -161.116 Base-Backbone interact. energy: -1.262 local terms energy: -192.392854 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -731.874743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.874743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.474743 (E_RNA) where: Base-Base interactions energy: -416.789 where: short stacking energy: -177.633 Base-Backbone interact. energy: 0.119 local terms energy: -201.804691 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1093.110784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.110784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.910784 (E_RNA) where: Base-Base interactions energy: -666.208 where: short stacking energy: -291.695 Base-Backbone interact. energy: 0.125 local terms energy: -311.827219 where: bonds (distance) C4'-P energy: -62.084 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -47.932 tors. eta vs tors. theta energy: -89.929 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1054.207487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.207487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.807487 (E_RNA) where: Base-Base interactions energy: -656.829 where: short stacking energy: -292.708 Base-Backbone interact. energy: -0.858 local terms energy: -283.119932 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -46.082 tors. eta vs tors. theta energy: -87.007 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1027.060870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.060870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.260870 (E_RNA) where: Base-Base interactions energy: -640.995 where: short stacking energy: -273.682 Base-Backbone interact. energy: 1.182 local terms energy: -277.448304 where: bonds (distance) C4'-P energy: -59.145 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -80.145 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -967.258033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.258033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.658033 (E_RNA) where: Base-Base interactions energy: -585.953 where: short stacking energy: -258.584 Base-Backbone interact. energy: -2.230 local terms energy: -267.475736 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -68.558 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -924.153371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.153371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.953371 (E_RNA) where: Base-Base interactions energy: -543.863 where: short stacking energy: -239.910 Base-Backbone interact. energy: -0.745 local terms energy: -264.345944 where: bonds (distance) C4'-P energy: -61.959 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -62.393 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -853.174010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.174010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.574011 (E_RNA) where: Base-Base interactions energy: -477.255 where: short stacking energy: -220.758 Base-Backbone interact. energy: -0.546 local terms energy: -263.773133 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -55.963 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -840.135113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.135113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.735113 (E_RNA) where: Base-Base interactions energy: -482.040 where: short stacking energy: -218.082 Base-Backbone interact. energy: 1.237 local terms energy: -245.932714 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -57.524 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -57.070 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -788.106017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.106017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.706017 (E_RNA) where: Base-Base interactions energy: -440.393 where: short stacking energy: -189.913 Base-Backbone interact. energy: -0.202 local terms energy: -234.111695 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -705.736703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.736703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.136703 (E_RNA) where: Base-Base interactions energy: -392.511 where: short stacking energy: -184.962 Base-Backbone interact. energy: -0.280 local terms energy: -201.345480 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -736.326934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.326934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.126934 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -193.387 Base-Backbone interact. energy: 3.417 local terms energy: -209.396349 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1091.637755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.637755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.237755 (E_RNA) where: Base-Base interactions energy: -681.581 where: short stacking energy: -303.941 Base-Backbone interact. energy: 0.050 local terms energy: -296.706163 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -61.033 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -88.195 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1074.934489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.934489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.734489 (E_RNA) where: Base-Base interactions energy: -660.459 where: short stacking energy: -270.288 Base-Backbone interact. energy: -0.100 local terms energy: -299.175835 where: bonds (distance) C4'-P energy: -58.472 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -85.278 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1033.780596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.780596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.580596 (E_RNA) where: Base-Base interactions energy: -629.394 where: short stacking energy: -275.667 Base-Backbone interact. energy: -2.474 local terms energy: -286.712826 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -83.837 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -982.416144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.416144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.216144 (E_RNA) where: Base-Base interactions energy: -602.126 where: short stacking energy: -254.762 Base-Backbone interact. energy: -0.520 local terms energy: -264.569624 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -61.807 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -76.093 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -895.102265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.102265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.302265 (E_RNA) where: Base-Base interactions energy: -533.352 where: short stacking energy: -226.539 Base-Backbone interact. energy: 1.960 local terms energy: -253.910231 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -855.272299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.272299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.072299 (E_RNA) where: Base-Base interactions energy: -500.656 where: short stacking energy: -221.775 Base-Backbone interact. energy: -0.536 local terms energy: -238.880324 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -58.472 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -818.480165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.480165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.680165 (E_RNA) where: Base-Base interactions energy: -456.714 where: short stacking energy: -220.240 Base-Backbone interact. energy: -0.501 local terms energy: -251.465135 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -760.539973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.539973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.539973 (E_RNA) where: Base-Base interactions energy: -443.285 where: short stacking energy: -193.401 Base-Backbone interact. energy: -2.238 local terms energy: -207.016894 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -713.978768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.978768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.178768 (E_RNA) where: Base-Base interactions energy: -400.297 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.628 local terms energy: -203.253381 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -740.670824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.670824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.870824 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -188.845 Base-Backbone interact. energy: -0.522 local terms energy: -200.514487 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1095.057562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.057562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.657562 (E_RNA) where: Base-Base interactions energy: -666.066 where: short stacking energy: -315.044 Base-Backbone interact. energy: -1.169 local terms energy: -314.421718 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -67.061 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -95.218 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1066.622571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.622571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.222571 (E_RNA) where: Base-Base interactions energy: -650.730 where: short stacking energy: -268.057 Base-Backbone interact. energy: -0.630 local terms energy: -301.862511 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -83.601 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1040.055044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.055044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.455044 (E_RNA) where: Base-Base interactions energy: -650.036 where: short stacking energy: -280.697 Base-Backbone interact. energy: 0.017 local terms energy: -278.436173 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -84.610 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -976.776062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.776062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.576062 (E_RNA) where: Base-Base interactions energy: -590.742 where: short stacking energy: -259.205 Base-Backbone interact. energy: 3.633 local terms energy: -274.467006 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -39.604 tors. eta vs tors. theta energy: -75.176 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -905.319624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.319624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.119624 (E_RNA) where: Base-Base interactions energy: -541.601 where: short stacking energy: -233.674 Base-Backbone interact. energy: -0.047 local terms energy: -248.471509 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -38.091 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -866.493573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.493573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.093573 (E_RNA) where: Base-Base interactions energy: -506.290 where: short stacking energy: -219.129 Base-Backbone interact. energy: -1.121 local terms energy: -245.682695 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -62.160 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -789.564213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.564213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.164213 (E_RNA) where: Base-Base interactions energy: -454.705 where: short stacking energy: -195.351 Base-Backbone interact. energy: -0.974 local terms energy: -220.485483 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -778.850065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.850065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.450065 (E_RNA) where: Base-Base interactions energy: -432.270 where: short stacking energy: -190.688 Base-Backbone interact. energy: -1.781 local terms energy: -231.398382 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -718.365208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.365208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965208 (E_RNA) where: Base-Base interactions energy: -388.015 where: short stacking energy: -150.701 Base-Backbone interact. energy: -0.115 local terms energy: -216.835156 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -702.425685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.425685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.825685 (E_RNA) where: Base-Base interactions energy: -391.493 where: short stacking energy: -162.326 Base-Backbone interact. energy: 1.426 local terms energy: -200.759172 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1086.588156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.588156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.388156 (E_RNA) where: Base-Base interactions energy: -657.515 where: short stacking energy: -276.516 Base-Backbone interact. energy: -0.753 local terms energy: -313.120656 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -89.108 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1058.544409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.544409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.144409 (E_RNA) where: Base-Base interactions energy: -667.497 where: short stacking energy: -276.689 Base-Backbone interact. energy: -1.952 local terms energy: -275.695572 where: bonds (distance) C4'-P energy: -57.183 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -81.013 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1047.814833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.814833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.414833 (E_RNA) where: Base-Base interactions energy: -659.012 where: short stacking energy: -268.531 Base-Backbone interact. energy: -1.425 local terms energy: -273.977425 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -63.120 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -84.309 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -991.092967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.092967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.092967 (E_RNA) where: Base-Base interactions energy: -601.090 where: short stacking energy: -274.161 Base-Backbone interact. energy: -2.251 local terms energy: -279.752678 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -66.081 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -80.752 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -937.392152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.392152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.992152 (E_RNA) where: Base-Base interactions energy: -573.881 where: short stacking energy: -247.340 Base-Backbone interact. energy: 0.739 local terms energy: -250.850259 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -65.800 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -849.666779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.666779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.466779 (E_RNA) where: Base-Base interactions energy: -480.679 where: short stacking energy: -226.247 Base-Backbone interact. energy: -0.751 local terms energy: -253.037392 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -64.214 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -813.786707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.786707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.586707 (E_RNA) where: Base-Base interactions energy: -473.482 where: short stacking energy: -194.601 Base-Backbone interact. energy: -1.350 local terms energy: -223.754585 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -759.474055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.474055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.474055 (E_RNA) where: Base-Base interactions energy: -449.386 where: short stacking energy: -201.728 Base-Backbone interact. energy: -0.407 local terms energy: -201.680789 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -747.705381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.705381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.505381 (E_RNA) where: Base-Base interactions energy: -404.318 where: short stacking energy: -173.574 Base-Backbone interact. energy: 0.662 local terms energy: -228.848992 where: bonds (distance) C4'-P energy: -47.562 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -734.867631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.867631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.467631 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -189.592 Base-Backbone interact. energy: -1.304 local terms energy: -208.403041 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1092.281701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.281701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.081701 (E_RNA) where: Base-Base interactions energy: -664.820 where: short stacking energy: -302.110 Base-Backbone interact. energy: 0.158 local terms energy: -312.420049 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -67.203 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -92.427 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1067.216808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.216808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.016808 (E_RNA) where: Base-Base interactions energy: -654.249 where: short stacking energy: -284.714 Base-Backbone interact. energy: -0.103 local terms energy: -297.664951 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -66.643 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -86.389 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1050.196286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.196286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.796286 (E_RNA) where: Base-Base interactions energy: -656.604 where: short stacking energy: -271.566 Base-Backbone interact. energy: -0.626 local terms energy: -279.566306 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -84.365 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -969.477591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.477591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.677591 (E_RNA) where: Base-Base interactions energy: -593.050 where: short stacking energy: -258.528 Base-Backbone interact. energy: -0.956 local terms energy: -265.672536 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -922.383888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.383888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.183888 (E_RNA) where: Base-Base interactions energy: -545.560 where: short stacking energy: -230.011 Base-Backbone interact. energy: -0.690 local terms energy: -260.934360 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -67.374 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -841.420886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.420886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.220886 (E_RNA) where: Base-Base interactions energy: -467.392 where: short stacking energy: -201.940 Base-Backbone interact. energy: -1.517 local terms energy: -257.311289 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -53.579 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -59.223 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -766.625303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.625303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.825303 (E_RNA) where: Base-Base interactions energy: -432.070 where: short stacking energy: -195.463 Base-Backbone interact. energy: -0.771 local terms energy: -223.984351 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -782.350454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.350454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.750454 (E_RNA) where: Base-Base interactions energy: -445.034 where: short stacking energy: -187.949 Base-Backbone interact. energy: 0.067 local terms energy: -225.783227 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -754.586416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.586416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.386416 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -181.957 Base-Backbone interact. energy: -0.816 local terms energy: -223.558287 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -694.496396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.496396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.296396 (E_RNA) where: Base-Base interactions energy: -384.953 where: short stacking energy: -165.893 Base-Backbone interact. energy: 0.914 local terms energy: -195.256664 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1108.141074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.141074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.941074 (E_RNA) where: Base-Base interactions energy: -681.902 where: short stacking energy: -296.688 Base-Backbone interact. energy: -0.121 local terms energy: -310.918508 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -58.102 flat angles P-C4'-P energy: -47.932 tors. eta vs tors. theta energy: -91.654 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1057.465352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.465352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.865353 (E_RNA) where: Base-Base interactions energy: -658.856 where: short stacking energy: -276.183 Base-Backbone interact. energy: 0.573 local terms energy: -287.582580 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -62.029 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -83.062 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1055.001258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.001258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.401258 (E_RNA) where: Base-Base interactions energy: -654.717 where: short stacking energy: -274.931 Base-Backbone interact. energy: -0.514 local terms energy: -288.169473 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -83.494 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -934.148569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.148569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.548569 (E_RNA) where: Base-Base interactions energy: -551.313 where: short stacking energy: -235.922 Base-Backbone interact. energy: 0.345 local terms energy: -271.580254 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -70.854 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -950.312022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.312022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.912022 (E_RNA) where: Base-Base interactions energy: -578.916 where: short stacking energy: -234.805 Base-Backbone interact. energy: -0.784 local terms energy: -257.212137 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -62.141 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -806.603893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.603893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.203893 (E_RNA) where: Base-Base interactions energy: -455.420 where: short stacking energy: -207.445 Base-Backbone interact. energy: -0.104 local terms energy: -237.679896 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -791.974796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.974796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.374796 (E_RNA) where: Base-Base interactions energy: -450.864 where: short stacking energy: -191.846 Base-Backbone interact. energy: -0.838 local terms energy: -228.672014 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -776.143207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.143207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.543207 (E_RNA) where: Base-Base interactions energy: -412.542 where: short stacking energy: -197.318 Base-Backbone interact. energy: -1.104 local terms energy: -250.897636 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -60.471 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -775.117696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.117696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.717696 (E_RNA) where: Base-Base interactions energy: -444.207 where: short stacking energy: -205.951 Base-Backbone interact. energy: -0.649 local terms energy: -216.862283 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -714.717009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.717009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.917009 (E_RNA) where: Base-Base interactions energy: -394.889 where: short stacking energy: -163.367 Base-Backbone interact. energy: -1.967 local terms energy: -208.061176 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1067.821635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.821635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.621635 (E_RNA) where: Base-Base interactions energy: -648.335 where: short stacking energy: -279.063 Base-Backbone interact. energy: -1.106 local terms energy: -303.181342 where: bonds (distance) C4'-P energy: -54.361 bonds (distance) P-C4' energy: -61.395 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -82.731 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1057.715171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.715171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.515171 (E_RNA) where: Base-Base interactions energy: -652.071 where: short stacking energy: -300.747 Base-Backbone interact. energy: -0.078 local terms energy: -290.366185 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -62.260 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -89.672 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1046.366246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.366246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.166246 (E_RNA) where: Base-Base interactions energy: -638.135 where: short stacking energy: -282.250 Base-Backbone interact. energy: -0.386 local terms energy: -292.645521 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -63.047 flat angles P-C4'-P energy: -48.586 tors. eta vs tors. theta energy: -83.021 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -974.899937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.899937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.499937 (E_RNA) where: Base-Base interactions energy: -590.051 where: short stacking energy: -245.136 Base-Backbone interact. energy: -0.649 local terms energy: -270.800541 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -62.584 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -71.468 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -943.016387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.016387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.616387 (E_RNA) where: Base-Base interactions energy: -566.885 where: short stacking energy: -245.802 Base-Backbone interact. energy: -0.994 local terms energy: -261.737638 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -54.567 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -42.324 tors. eta vs tors. theta energy: -68.378 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -835.058289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.058289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.858289 (E_RNA) where: Base-Base interactions energy: -466.960 where: short stacking energy: -217.011 Base-Backbone interact. energy: 0.217 local terms energy: -253.115235 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -54.085 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -788.846342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.846342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.246342 (E_RNA) where: Base-Base interactions energy: -448.042 where: short stacking energy: -203.082 Base-Backbone interact. energy: 0.053 local terms energy: -229.257191 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -766.741700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.741700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.341700 (E_RNA) where: Base-Base interactions energy: -425.194 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.713 local terms energy: -227.434252 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -751.792241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.792241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.392241 (E_RNA) where: Base-Base interactions energy: -428.456 where: short stacking energy: -177.629 Base-Backbone interact. energy: -1.180 local terms energy: -208.756209 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -724.545673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.545673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.145673 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -178.740 Base-Backbone interact. energy: -0.275 local terms energy: -205.839276 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1105.975824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.975824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.575824 (E_RNA) where: Base-Base interactions energy: -694.770 where: short stacking energy: -291.460 Base-Backbone interact. energy: 0.055 local terms energy: -297.860609 where: bonds (distance) C4'-P energy: -53.068 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -50.856 tors. eta vs tors. theta energy: -85.608 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1065.887428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.887428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.687428 (E_RNA) where: Base-Base interactions energy: -641.562 where: short stacking energy: -294.878 Base-Backbone interact. energy: -0.215 local terms energy: -308.910199 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -60.974 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -85.031 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1026.818393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.818393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.418393 (E_RNA) where: Base-Base interactions energy: -619.758 where: short stacking energy: -271.358 Base-Backbone interact. energy: 1.054 local terms energy: -294.713807 where: bonds (distance) C4'-P energy: -56.789 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -63.488 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -84.932 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -947.691317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.691317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.291317 (E_RNA) where: Base-Base interactions energy: -564.034 where: short stacking energy: -247.480 Base-Backbone interact. energy: -0.444 local terms energy: -269.813170 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -79.323 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -959.814653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.814653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.014653 (E_RNA) where: Base-Base interactions energy: -589.216 where: short stacking energy: -248.914 Base-Backbone interact. energy: -0.252 local terms energy: -260.545867 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -61.466 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -74.777 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -836.089739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.089739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.489739 (E_RNA) where: Base-Base interactions energy: -465.986 where: short stacking energy: -214.263 Base-Backbone interact. energy: -0.087 local terms energy: -258.416239 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -57.079 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -58.458 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -793.813793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.813793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.413793 (E_RNA) where: Base-Base interactions energy: -466.619 where: short stacking energy: -188.488 Base-Backbone interact. energy: -0.803 local terms energy: -212.991900 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -755.857710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.857710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.257710 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -186.610 Base-Backbone interact. energy: 2.357 local terms energy: -238.931926 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -766.203520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.203520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.803520 (E_RNA) where: Base-Base interactions energy: -445.147 where: short stacking energy: -182.367 Base-Backbone interact. energy: -1.612 local terms energy: -206.044880 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -711.302332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.302332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.102332 (E_RNA) where: Base-Base interactions energy: -398.480 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.681 local terms energy: -205.941391 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1077.807659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.807659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.607659 (E_RNA) where: Base-Base interactions energy: -655.851 where: short stacking energy: -287.959 Base-Backbone interact. energy: -0.366 local terms energy: -306.390374 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -88.760 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1077.170417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.170417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.970417 (E_RNA) where: Base-Base interactions energy: -662.208 where: short stacking energy: -289.777 Base-Backbone interact. energy: 0.427 local terms energy: -300.189856 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -64.971 flat angles P-C4'-P energy: -42.033 tors. eta vs tors. theta energy: -85.667 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1054.190980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.190980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.590980 (E_RNA) where: Base-Base interactions energy: -651.579 where: short stacking energy: -285.463 Base-Backbone interact. energy: -0.802 local terms energy: -290.210325 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -86.434 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -944.956221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.956221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.356221 (E_RNA) where: Base-Base interactions energy: -556.089 where: short stacking energy: -245.052 Base-Backbone interact. energy: -1.286 local terms energy: -275.981576 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -76.897 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -942.612382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.612382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.812382 (E_RNA) where: Base-Base interactions energy: -564.044 where: short stacking energy: -240.259 Base-Backbone interact. energy: 0.282 local terms energy: -269.050048 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -58.861 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -68.645 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -834.545534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.545534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.745534 (E_RNA) where: Base-Base interactions energy: -479.976 where: short stacking energy: -225.878 Base-Backbone interact. energy: -0.359 local terms energy: -244.410290 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -60.190 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -806.365938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.365938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.565938 (E_RNA) where: Base-Base interactions energy: -462.368 where: short stacking energy: -196.904 Base-Backbone interact. energy: -0.743 local terms energy: -233.455473 where: bonds (distance) C4'-P energy: -57.370 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -51.117 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -802.190440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.190440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.590440 (E_RNA) where: Base-Base interactions energy: -464.773 where: short stacking energy: -227.455 Base-Backbone interact. energy: 0.127 local terms energy: -234.944160 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -62.111 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -729.202141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.202141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.802141 (E_RNA) where: Base-Base interactions energy: -408.331 where: short stacking energy: -174.833 Base-Backbone interact. energy: -1.646 local terms energy: -205.825629 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -44.791 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -680.084654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.084654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.484654 (E_RNA) where: Base-Base interactions energy: -365.179 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.643 local terms energy: -202.662206 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1090.069215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.069215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.869215 (E_RNA) where: Base-Base interactions energy: -680.259 where: short stacking energy: -300.024 Base-Backbone interact. energy: -0.984 local terms energy: -293.626170 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -91.738 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1072.407829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.407829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.007829 (E_RNA) where: Base-Base interactions energy: -658.883 where: short stacking energy: -283.709 Base-Backbone interact. energy: -1.473 local terms energy: -298.652230 where: bonds (distance) C4'-P energy: -54.279 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -61.973 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -85.218 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1027.423182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.423182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.223182 (E_RNA) where: Base-Base interactions energy: -624.378 where: short stacking energy: -267.708 Base-Backbone interact. energy: 0.674 local terms energy: -288.519096 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -65.539 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -82.946 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -940.593966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.593966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.393966 (E_RNA) where: Base-Base interactions energy: -550.637 where: short stacking energy: -244.501 Base-Backbone interact. energy: -1.024 local terms energy: -273.733436 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -76.374 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -925.491050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.491050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.291050 (E_RNA) where: Base-Base interactions energy: -564.241 where: short stacking energy: -229.534 Base-Backbone interact. energy: -0.773 local terms energy: -245.276843 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -66.661 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -834.519145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.519145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.319145 (E_RNA) where: Base-Base interactions energy: -480.301 where: short stacking energy: -224.262 Base-Backbone interact. energy: -0.607 local terms energy: -238.411475 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -56.186 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -838.789625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.789625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.989625 (E_RNA) where: Base-Base interactions energy: -475.903 where: short stacking energy: -200.061 Base-Backbone interact. energy: 1.442 local terms energy: -254.528431 where: bonds (distance) C4'-P energy: -54.478 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -806.754750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.754750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.754750 (E_RNA) where: Base-Base interactions energy: -455.599 where: short stacking energy: -202.059 Base-Backbone interact. energy: -1.072 local terms energy: -242.083316 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -58.390 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -762.299062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.299062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.699062 (E_RNA) where: Base-Base interactions energy: -439.873 where: short stacking energy: -186.802 Base-Backbone interact. energy: -0.512 local terms energy: -210.314077 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -675.543040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.543040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.143040 (E_RNA) where: Base-Base interactions energy: -360.253 where: short stacking energy: -153.286 Base-Backbone interact. energy: 0.782 local terms energy: -202.671398 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1086.698596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.698596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.298596 (E_RNA) where: Base-Base interactions energy: -667.516 where: short stacking energy: -300.838 Base-Backbone interact. energy: -1.128 local terms energy: -304.654642 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -63.040 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -91.031 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1066.505770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.505770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.105770 (E_RNA) where: Base-Base interactions energy: -661.412 where: short stacking energy: -283.030 Base-Backbone interact. energy: 1.573 local terms energy: -293.266041 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -46.858 tors. eta vs tors. theta energy: -84.409 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1036.160628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.160628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.760628 (E_RNA) where: Base-Base interactions energy: -645.224 where: short stacking energy: -273.054 Base-Backbone interact. energy: -1.107 local terms energy: -276.430352 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -79.246 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -951.746686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.746686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.346686 (E_RNA) where: Base-Base interactions energy: -566.297 where: short stacking energy: -262.809 Base-Backbone interact. energy: -0.715 local terms energy: -271.335066 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -78.084 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -906.156319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.156319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.956319 (E_RNA) where: Base-Base interactions energy: -537.954 where: short stacking energy: -223.816 Base-Backbone interact. energy: -2.036 local terms energy: -250.966231 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -56.730 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -854.818280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.818280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.218280 (E_RNA) where: Base-Base interactions energy: -494.730 where: short stacking energy: -232.503 Base-Backbone interact. energy: -0.633 local terms energy: -247.855724 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -58.843 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -59.643 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -810.045736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.045736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.845736 (E_RNA) where: Base-Base interactions energy: -476.058 where: short stacking energy: -211.861 Base-Backbone interact. energy: 5.746 local terms energy: -224.533529 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -57.472 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -824.527450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.527450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.127450 (E_RNA) where: Base-Base interactions energy: -481.001 where: short stacking energy: -205.706 Base-Backbone interact. energy: -1.161 local terms energy: -228.965205 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -752.859442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.859442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.459442 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -182.809 Base-Backbone interact. energy: -1.661 local terms energy: -216.119847 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -701.803090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.803090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.003090 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -170.058 Base-Backbone interact. energy: 2.229 local terms energy: -185.717860 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1098.449009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.449009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.249009 (E_RNA) where: Base-Base interactions energy: -673.182 where: short stacking energy: -294.812 Base-Backbone interact. energy: -0.414 local terms energy: -309.652957 where: bonds (distance) C4'-P energy: -63.574 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -64.526 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -84.124 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1052.275550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.275550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.075550 (E_RNA) where: Base-Base interactions energy: -647.551 where: short stacking energy: -279.590 Base-Backbone interact. energy: -0.468 local terms energy: -289.057249 where: bonds (distance) C4'-P energy: -56.928 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -60.249 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -84.143 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1039.623093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.623093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.423093 (E_RNA) where: Base-Base interactions energy: -651.840 where: short stacking energy: -277.087 Base-Backbone interact. energy: -1.448 local terms energy: -271.134902 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -80.240 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -935.217342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.217342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.617342 (E_RNA) where: Base-Base interactions energy: -576.156 where: short stacking energy: -243.887 Base-Backbone interact. energy: -1.624 local terms energy: -245.837856 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -42.656 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -927.254398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.254398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.854398 (E_RNA) where: Base-Base interactions energy: -559.555 where: short stacking energy: -226.000 Base-Backbone interact. energy: 0.644 local terms energy: -254.944314 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -65.381 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -848.473915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.473915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.673915 (E_RNA) where: Base-Base interactions energy: -508.092 where: short stacking energy: -210.909 Base-Backbone interact. energy: -0.997 local terms energy: -229.584831 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -828.217502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.217502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.217502 (E_RNA) where: Base-Base interactions energy: -469.937 where: short stacking energy: -221.404 Base-Backbone interact. energy: -3.224 local terms energy: -247.056147 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -63.065 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -793.705127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.705127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.305127 (E_RNA) where: Base-Base interactions energy: -455.173 where: short stacking energy: -207.324 Base-Backbone interact. energy: 1.327 local terms energy: -226.459550 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -728.600674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.600674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.000674 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -170.076 Base-Backbone interact. energy: -1.533 local terms energy: -218.447415 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -669.190758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.190758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.590758 (E_RNA) where: Base-Base interactions energy: -351.411 where: short stacking energy: -163.998 Base-Backbone interact. energy: 0.577 local terms energy: -206.756243 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1088.568882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.568882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.368882 (E_RNA) where: Base-Base interactions energy: -663.797 where: short stacking energy: -288.550 Base-Backbone interact. energy: -1.903 local terms energy: -307.669054 where: bonds (distance) C4'-P energy: -56.827 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -92.821 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1046.548308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.548308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.348308 (E_RNA) where: Base-Base interactions energy: -638.224 where: short stacking energy: -267.801 Base-Backbone interact. energy: -0.108 local terms energy: -293.016501 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -61.365 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -83.080 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1053.072351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.072351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.672351 (E_RNA) where: Base-Base interactions energy: -648.907 where: short stacking energy: -268.327 Base-Backbone interact. energy: -0.242 local terms energy: -290.522850 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -47.458 tors. eta vs tors. theta energy: -80.945 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -946.611732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.611732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.011732 (E_RNA) where: Base-Base interactions energy: -550.092 where: short stacking energy: -249.500 Base-Backbone interact. energy: -0.703 local terms energy: -284.216776 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -65.774 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -76.333 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -935.556541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.556541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.956541 (E_RNA) where: Base-Base interactions energy: -568.473 where: short stacking energy: -239.668 Base-Backbone interact. energy: -0.486 local terms energy: -254.997702 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -69.390 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -844.652917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.652917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.452917 (E_RNA) where: Base-Base interactions energy: -490.619 where: short stacking energy: -218.720 Base-Backbone interact. energy: -0.694 local terms energy: -238.140373 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -856.420475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.420475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.020475 (E_RNA) where: Base-Base interactions energy: -492.325 where: short stacking energy: -218.032 Base-Backbone interact. energy: 0.581 local terms energy: -251.276568 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -811.628413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.628413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.228413 (E_RNA) where: Base-Base interactions energy: -480.923 where: short stacking energy: -207.341 Base-Backbone interact. energy: -1.198 local terms energy: -216.107146 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -697.674576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.674576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.874576 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -170.756 Base-Backbone interact. energy: -0.704 local terms energy: -178.287910 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -708.331580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.331580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.531580 (E_RNA) where: Base-Base interactions energy: -383.118 where: short stacking energy: -173.871 Base-Backbone interact. energy: -0.381 local terms energy: -215.032455 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1091.221064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.221064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.021064 (E_RNA) where: Base-Base interactions energy: -674.560 where: short stacking energy: -299.580 Base-Backbone interact. energy: -1.013 local terms energy: -300.448156 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -60.388 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -88.954 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1057.466970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.466970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.266970 (E_RNA) where: Base-Base interactions energy: -660.892 where: short stacking energy: -288.138 Base-Backbone interact. energy: 0.595 local terms energy: -281.969349 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -63.470 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -80.855 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1060.354467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.354467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.954467 (E_RNA) where: Base-Base interactions energy: -676.562 where: short stacking energy: -276.562 Base-Backbone interact. energy: -1.501 local terms energy: -268.891747 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -83.283 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -961.833842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.833842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.433842 (E_RNA) where: Base-Base interactions energy: -573.758 where: short stacking energy: -255.957 Base-Backbone interact. energy: 1.573 local terms energy: -276.248940 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -58.810 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -67.412 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -912.976913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.976913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.576913 (E_RNA) where: Base-Base interactions energy: -557.861 where: short stacking energy: -228.661 Base-Backbone interact. energy: -0.051 local terms energy: -241.664693 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -844.443286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.443286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.043286 (E_RNA) where: Base-Base interactions energy: -478.270 where: short stacking energy: -209.171 Base-Backbone interact. energy: -0.618 local terms energy: -252.155499 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -815.384504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.384504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.184504 (E_RNA) where: Base-Base interactions energy: -455.472 where: short stacking energy: -221.219 Base-Backbone interact. energy: -0.664 local terms energy: -253.047753 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -63.939 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -795.565380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.565380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.965380 (E_RNA) where: Base-Base interactions energy: -462.121 where: short stacking energy: -205.746 Base-Backbone interact. energy: 2.125 local terms energy: -223.969206 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -55.090 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -706.858884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.858884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.658884 (E_RNA) where: Base-Base interactions energy: -377.796 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.994 local terms energy: -212.868264 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -59.754 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -721.276638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.276638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.076638 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.802 local terms energy: -203.928753 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1089.904756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.904756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.504756 (E_RNA) where: Base-Base interactions energy: -684.524 where: short stacking energy: -304.402 Base-Backbone interact. energy: 3.519 local terms energy: -295.499605 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -58.871 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -87.902 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1066.253296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.253296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.053296 (E_RNA) where: Base-Base interactions energy: -660.113 where: short stacking energy: -288.057 Base-Backbone interact. energy: 0.115 local terms energy: -291.055338 where: bonds (distance) C4'-P energy: -58.265 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1038.305524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.305524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.105524 (E_RNA) where: Base-Base interactions energy: -635.807 where: short stacking energy: -269.460 Base-Backbone interact. energy: -2.718 local terms energy: -284.580502 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -59.121 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -84.264 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -979.870922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.870922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.270922 (E_RNA) where: Base-Base interactions energy: -595.980 where: short stacking energy: -251.788 Base-Backbone interact. energy: -2.397 local terms energy: -269.893254 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -73.929 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -915.737568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.737568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.337568 (E_RNA) where: Base-Base interactions energy: -550.438 where: short stacking energy: -243.035 Base-Backbone interact. energy: 1.808 local terms energy: -253.707090 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -70.889 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -882.603658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.603658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.203658 (E_RNA) where: Base-Base interactions energy: -499.214 where: short stacking energy: -226.549 Base-Backbone interact. energy: -0.334 local terms energy: -269.655144 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -59.397 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -65.854 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -812.097505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.097505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.897505 (E_RNA) where: Base-Base interactions energy: -466.545 where: short stacking energy: -204.044 Base-Backbone interact. energy: 2.093 local terms energy: -232.445941 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -782.068715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.068715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.668715 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -199.459 Base-Backbone interact. energy: 2.028 local terms energy: -238.923393 where: bonds (distance) C4'-P energy: -53.589 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -57.571 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -684.981239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.981239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.781239 (E_RNA) where: Base-Base interactions energy: -361.009 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.648 local terms energy: -208.124047 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -667.929619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.929619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.529619 (E_RNA) where: Base-Base interactions energy: -376.632 where: short stacking energy: -166.227 Base-Backbone interact. energy: -1.075 local terms energy: -176.822734 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1090.057349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.057349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.857349 (E_RNA) where: Base-Base interactions energy: -660.165 where: short stacking energy: -294.243 Base-Backbone interact. energy: -0.270 local terms energy: -314.421658 where: bonds (distance) C4'-P energy: -56.728 bonds (distance) P-C4' energy: -56.044 flat angles C4'-P-C4' energy: -64.884 flat angles P-C4'-P energy: -44.730 tors. eta vs tors. theta energy: -92.035 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1055.475931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.475931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.275931 (E_RNA) where: Base-Base interactions energy: -655.947 where: short stacking energy: -300.958 Base-Backbone interact. energy: -0.355 local terms energy: -283.974171 where: bonds (distance) C4'-P energy: -52.664 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -84.154 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1034.609359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.609359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.209359 (E_RNA) where: Base-Base interactions energy: -636.341 where: short stacking energy: -279.750 Base-Backbone interact. energy: 1.444 local terms energy: -286.311524 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -84.317 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -986.640926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.640926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.440926 (E_RNA) where: Base-Base interactions energy: -586.598 where: short stacking energy: -257.222 Base-Backbone interact. energy: 0.476 local terms energy: -285.318252 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -53.023 flat angles C4'-P-C4' energy: -60.507 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -78.069 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -873.191671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.191671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.791671 (E_RNA) where: Base-Base interactions energy: -528.095 where: short stacking energy: -216.784 Base-Backbone interact. energy: -1.307 local terms energy: -230.389557 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -877.341325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.341325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.941325 (E_RNA) where: Base-Base interactions energy: -513.361 where: short stacking energy: -237.095 Base-Backbone interact. energy: 0.054 local terms energy: -250.634956 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -41.200 tors. eta vs tors. theta energy: -69.434 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -817.235784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.235784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.635784 (E_RNA) where: Base-Base interactions energy: -448.444 where: short stacking energy: -214.511 Base-Backbone interact. energy: 2.207 local terms energy: -259.398590 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -60.313 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -773.621215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.621215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.221215 (E_RNA) where: Base-Base interactions energy: -443.307 where: short stacking energy: -197.861 Base-Backbone interact. energy: 1.366 local terms energy: -227.280024 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -699.434486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.434486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.034486 (E_RNA) where: Base-Base interactions energy: -385.684 where: short stacking energy: -163.887 Base-Backbone interact. energy: 1.473 local terms energy: -201.823097 where: bonds (distance) C4'-P energy: -46.070 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -707.363993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.363993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.163993 (E_RNA) where: Base-Base interactions energy: -383.148 where: short stacking energy: -170.565 Base-Backbone interact. energy: 3.065 local terms energy: -212.081084 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1084.798473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.798473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.398473 (E_RNA) where: Base-Base interactions energy: -679.151 where: short stacking energy: -301.616 Base-Backbone interact. energy: -0.362 local terms energy: -291.885829 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -85.067 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1070.791192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.791192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.191192 (E_RNA) where: Base-Base interactions energy: -668.616 where: short stacking energy: -294.651 Base-Backbone interact. energy: 1.081 local terms energy: -291.656217 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -68.673 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -82.088 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1050.869225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.869225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.669225 (E_RNA) where: Base-Base interactions energy: -655.149 where: short stacking energy: -271.936 Base-Backbone interact. energy: -2.089 local terms energy: -278.431622 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -83.683 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1007.033610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.033610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.833610 (E_RNA) where: Base-Base interactions energy: -625.177 where: short stacking energy: -259.602 Base-Backbone interact. energy: -0.444 local terms energy: -266.212688 where: bonds (distance) C4'-P energy: -56.811 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -45.344 tors. eta vs tors. theta energy: -70.237 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -932.364897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.364897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.964897 (E_RNA) where: Base-Base interactions energy: -562.749 where: short stacking energy: -249.124 Base-Backbone interact. energy: -0.948 local terms energy: -255.268107 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -72.779 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -835.897317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.897317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.297317 (E_RNA) where: Base-Base interactions energy: -472.637 where: short stacking energy: -202.249 Base-Backbone interact. energy: 2.889 local terms energy: -254.549273 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -46.623 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -829.329006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.329006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.729006 (E_RNA) where: Base-Base interactions energy: -482.435 where: short stacking energy: -201.517 Base-Backbone interact. energy: 0.861 local terms energy: -236.154412 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -814.778518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.778518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.378518 (E_RNA) where: Base-Base interactions energy: -469.731 where: short stacking energy: -208.802 Base-Backbone interact. energy: 0.719 local terms energy: -232.366976 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -51.312 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -695.179152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.179152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.779152 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -168.149 Base-Backbone interact. energy: -1.050 local terms energy: -195.109348 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -716.967668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.967668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.567668 (E_RNA) where: Base-Base interactions energy: -381.928 where: short stacking energy: -158.435 Base-Backbone interact. energy: 0.085 local terms energy: -221.724098 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1082.672331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.672331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.472331 (E_RNA) where: Base-Base interactions energy: -669.413 where: short stacking energy: -299.868 Base-Backbone interact. energy: -0.086 local terms energy: -297.972683 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -87.386 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1074.392844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.392844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.192844 (E_RNA) where: Base-Base interactions energy: -647.348 where: short stacking energy: -282.920 Base-Backbone interact. energy: -1.635 local terms energy: -310.209841 where: bonds (distance) C4'-P energy: -62.607 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -62.057 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -87.331 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1040.921967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.921967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.321967 (E_RNA) where: Base-Base interactions energy: -646.709 where: short stacking energy: -271.795 Base-Backbone interact. energy: -1.325 local terms energy: -281.287994 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -43.506 tors. eta vs tors. theta energy: -82.894 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -987.724791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.724791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.524791 (E_RNA) where: Base-Base interactions energy: -600.097 where: short stacking energy: -260.561 Base-Backbone interact. energy: -0.784 local terms energy: -271.643235 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -915.589311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.589311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.389311 (E_RNA) where: Base-Base interactions energy: -536.800 where: short stacking energy: -223.154 Base-Backbone interact. energy: -0.210 local terms energy: -263.379120 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -894.815984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.815984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.415984 (E_RNA) where: Base-Base interactions energy: -524.297 where: short stacking energy: -245.372 Base-Backbone interact. energy: -1.695 local terms energy: -255.424218 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -67.419 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -795.111607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.111607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.911607 (E_RNA) where: Base-Base interactions energy: -460.502 where: short stacking energy: -205.380 Base-Backbone interact. energy: -1.189 local terms energy: -218.220713 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -788.077914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.077914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.277914 (E_RNA) where: Base-Base interactions energy: -445.597 where: short stacking energy: -187.161 Base-Backbone interact. energy: 2.726 local terms energy: -235.407016 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -50.721 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -741.807061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.807061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.207061 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -181.622 Base-Backbone interact. energy: 2.125 local terms energy: -227.482276 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -668.254811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.254811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.854811 (E_RNA) where: Base-Base interactions energy: -359.692 where: short stacking energy: -164.773 Base-Backbone interact. energy: 1.095 local terms energy: -196.258194 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1089.584164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.584164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.184164 (E_RNA) where: Base-Base interactions energy: -665.505 where: short stacking energy: -292.961 Base-Backbone interact. energy: -0.037 local terms energy: -310.641821 where: bonds (distance) C4'-P energy: -57.971 bonds (distance) P-C4' energy: -63.497 flat angles C4'-P-C4' energy: -62.524 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -88.092 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1064.621825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.621825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.221825 (E_RNA) where: Base-Base interactions energy: -649.755 where: short stacking energy: -298.616 Base-Backbone interact. energy: -0.313 local terms energy: -301.153735 where: bonds (distance) C4'-P energy: -56.736 bonds (distance) P-C4' energy: -51.330 flat angles C4'-P-C4' energy: -56.422 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -92.664 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1047.165195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.165195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.765195 (E_RNA) where: Base-Base interactions energy: -648.867 where: short stacking energy: -279.533 Base-Backbone interact. energy: 0.797 local terms energy: -285.695541 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -61.243 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -79.575 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -953.432177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.432177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.232177 (E_RNA) where: Base-Base interactions energy: -569.370 where: short stacking energy: -257.939 Base-Backbone interact. energy: -0.055 local terms energy: -268.807113 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -69.026 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -875.492856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.492856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.092856 (E_RNA) where: Base-Base interactions energy: -522.382 where: short stacking energy: -214.575 Base-Backbone interact. energy: -0.755 local terms energy: -238.955748 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -934.289480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.289480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.689480 (E_RNA) where: Base-Base interactions energy: -582.075 where: short stacking energy: -253.444 Base-Backbone interact. energy: 0.570 local terms energy: -241.183726 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -783.544943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.544943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.944943 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -186.085 Base-Backbone interact. energy: -0.771 local terms energy: -231.634572 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -794.399485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.399485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.199485 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -190.967 Base-Backbone interact. energy: -0.483 local terms energy: -239.148052 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -701.287010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.287010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.887010 (E_RNA) where: Base-Base interactions energy: -384.688 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.941 local terms energy: -202.258284 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -710.740159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.740159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540159 (E_RNA) where: Base-Base interactions energy: -403.509 where: short stacking energy: -166.488 Base-Backbone interact. energy: 0.813 local terms energy: -192.844744 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1083.004052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.004052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.604052 (E_RNA) where: Base-Base interactions energy: -661.910 where: short stacking energy: -289.812 Base-Backbone interact. energy: -0.392 local terms energy: -307.301707 where: bonds (distance) C4'-P energy: -61.690 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -65.476 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -85.208 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1071.949081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.949081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.749081 (E_RNA) where: Base-Base interactions energy: -656.189 where: short stacking energy: -262.255 Base-Backbone interact. energy: -2.372 local terms energy: -298.188487 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -64.420 flat angles C4'-P-C4' energy: -62.901 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -77.705 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1045.393980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.393980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.793980 (E_RNA) where: Base-Base interactions energy: -643.722 where: short stacking energy: -288.964 Base-Backbone interact. energy: -1.573 local terms energy: -288.498994 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -49.741 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -91.503 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -958.196817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.196817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.796817 (E_RNA) where: Base-Base interactions energy: -565.981 where: short stacking energy: -252.428 Base-Backbone interact. energy: -0.630 local terms energy: -278.185220 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -59.546 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -65.666 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -904.642569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.642569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.842569 (E_RNA) where: Base-Base interactions energy: -523.477 where: short stacking energy: -254.649 Base-Backbone interact. energy: 0.707 local terms energy: -272.073194 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -73.393 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -911.789266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.789266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.389266 (E_RNA) where: Base-Base interactions energy: -553.915 where: short stacking energy: -231.359 Base-Backbone interact. energy: -1.265 local terms energy: -243.209849 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -69.455 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -762.461311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.461311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.661311 (E_RNA) where: Base-Base interactions energy: -441.658 where: short stacking energy: -193.748 Base-Backbone interact. energy: -1.847 local terms energy: -209.156543 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -791.581056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.581056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.181056 (E_RNA) where: Base-Base interactions energy: -450.110 where: short stacking energy: -196.624 Base-Backbone interact. energy: -1.608 local terms energy: -226.463033 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -713.284855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.284855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.084855 (E_RNA) where: Base-Base interactions energy: -369.035 where: short stacking energy: -162.185 Base-Backbone interact. energy: 1.750 local terms energy: -230.800426 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -711.781859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.781859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.981859 (E_RNA) where: Base-Base interactions energy: -387.051 where: short stacking energy: -153.404 Base-Backbone interact. energy: 0.826 local terms energy: -215.757605 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1100.574625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.574625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.174625 (E_RNA) where: Base-Base interactions energy: -679.972 where: short stacking energy: -295.168 Base-Backbone interact. energy: -0.345 local terms energy: -306.858217 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -66.975 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -83.888 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1071.037023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.037023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.837023 (E_RNA) where: Base-Base interactions energy: -653.545 where: short stacking energy: -284.042 Base-Backbone interact. energy: -1.578 local terms energy: -300.714079 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -63.945 flat angles P-C4'-P energy: -46.726 tors. eta vs tors. theta energy: -82.899 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1027.745434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.745434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.545434 (E_RNA) where: Base-Base interactions energy: -605.135 where: short stacking energy: -274.283 Base-Backbone interact. energy: -1.409 local terms energy: -306.001640 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -62.273 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -89.762 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -981.167524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.167524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.767524 (E_RNA) where: Base-Base interactions energy: -598.649 where: short stacking energy: -241.164 Base-Backbone interact. energy: -0.958 local terms energy: -268.160375 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -76.497 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -932.324607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.324607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.924607 (E_RNA) where: Base-Base interactions energy: -566.331 where: short stacking energy: -250.610 Base-Backbone interact. energy: -0.264 local terms energy: -252.330036 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -54.220 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -72.421 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -857.386082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.386082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.786082 (E_RNA) where: Base-Base interactions energy: -498.156 where: short stacking energy: -231.583 Base-Backbone interact. energy: 2.215 local terms energy: -249.844852 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -64.502 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -799.007687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.007687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.607687 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -192.938 Base-Backbone interact. energy: -0.309 local terms energy: -250.575661 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -773.393286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.393286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.593286 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -193.838 Base-Backbone interact. energy: -1.176 local terms energy: -234.302246 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -711.014105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.014105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.414105 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -185.893 Base-Backbone interact. energy: -0.686 local terms energy: -195.898495 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -732.438111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.438111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.238111 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -172.411 Base-Backbone interact. energy: -1.163 local terms energy: -219.296460 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1080.162570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.162570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.562570 (E_RNA) where: Base-Base interactions energy: -664.974 where: short stacking energy: -307.137 Base-Backbone interact. energy: -0.716 local terms energy: -302.872721 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -67.154 flat angles P-C4'-P energy: -48.781 tors. eta vs tors. theta energy: -84.798 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1048.041537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.041537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.841538 (E_RNA) where: Base-Base interactions energy: -642.329 where: short stacking energy: -269.223 Base-Backbone interact. energy: -3.910 local terms energy: -286.601837 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -58.795 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -75.727 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1028.749361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.749361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.549361 (E_RNA) where: Base-Base interactions energy: -617.355 where: short stacking energy: -258.991 Base-Backbone interact. energy: -1.974 local terms energy: -294.220033 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -58.698 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -91.497 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -980.896987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.896987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.496987 (E_RNA) where: Base-Base interactions energy: -608.020 where: short stacking energy: -268.499 Base-Backbone interact. energy: 1.615 local terms energy: -261.092162 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -70.311 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -931.338344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.338344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.938344 (E_RNA) where: Base-Base interactions energy: -568.876 where: short stacking energy: -245.051 Base-Backbone interact. energy: -0.380 local terms energy: -248.682578 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -75.797 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -860.146506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.146506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.946506 (E_RNA) where: Base-Base interactions energy: -513.766 where: short stacking energy: -238.496 Base-Backbone interact. energy: -0.779 local terms energy: -230.401543 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -61.927 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -795.170605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.170605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.770605 (E_RNA) where: Base-Base interactions energy: -445.535 where: short stacking energy: -197.507 Base-Backbone interact. energy: -0.437 local terms energy: -235.798572 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -51.550 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -58.188 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -762.203932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.203932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.403932 (E_RNA) where: Base-Base interactions energy: -428.569 where: short stacking energy: -185.707 Base-Backbone interact. energy: 1.286 local terms energy: -225.120313 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -715.815761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.815761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.215761 (E_RNA) where: Base-Base interactions energy: -388.990 where: short stacking energy: -181.255 Base-Backbone interact. energy: 1.948 local terms energy: -217.173514 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -715.957264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.957264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.357264 (E_RNA) where: Base-Base interactions energy: -390.775 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.138 local terms energy: -213.444853 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1082.618291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.618291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.218291 (E_RNA) where: Base-Base interactions energy: -665.048 where: short stacking energy: -290.094 Base-Backbone interact. energy: -0.473 local terms energy: -303.696878 where: bonds (distance) C4'-P energy: -58.549 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -66.292 flat angles P-C4'-P energy: -42.747 tors. eta vs tors. theta energy: -82.919 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1059.379919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.379919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.979919 (E_RNA) where: Base-Base interactions energy: -676.433 where: short stacking energy: -273.535 Base-Backbone interact. energy: -2.678 local terms energy: -266.869510 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -82.188 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1025.365818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.365818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.965818 (E_RNA) where: Base-Base interactions energy: -627.076 where: short stacking energy: -281.466 Base-Backbone interact. energy: -0.352 local terms energy: -284.537667 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -82.786 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1001.843027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.843027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.443027 (E_RNA) where: Base-Base interactions energy: -602.626 where: short stacking energy: -246.840 Base-Backbone interact. energy: -1.251 local terms energy: -284.566571 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -57.260 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -72.943 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -918.655855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.655855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.455855 (E_RNA) where: Base-Base interactions energy: -534.052 where: short stacking energy: -238.099 Base-Backbone interact. energy: -0.631 local terms energy: -268.772187 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -67.637 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -855.837721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.837721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.437721 (E_RNA) where: Base-Base interactions energy: -519.067 where: short stacking energy: -213.198 Base-Backbone interact. energy: -1.034 local terms energy: -222.336558 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -806.546100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.546100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.746100 (E_RNA) where: Base-Base interactions energy: -458.772 where: short stacking energy: -200.507 Base-Backbone interact. energy: 0.810 local terms energy: -238.783462 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -58.979 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -781.524514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.524514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.924514 (E_RNA) where: Base-Base interactions energy: -447.254 where: short stacking energy: -201.893 Base-Backbone interact. energy: 3.143 local terms energy: -225.813670 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -710.883027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.883027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.483027 (E_RNA) where: Base-Base interactions energy: -406.309 where: short stacking energy: -174.343 Base-Backbone interact. energy: -1.890 local terms energy: -189.283679 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -52.590 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -687.403781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.403781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803781 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -148.934 Base-Backbone interact. energy: -1.187 local terms energy: -206.925409 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -47.761 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1072.143367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.143367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.743367 (E_RNA) where: Base-Base interactions energy: -660.086 where: short stacking energy: -286.101 Base-Backbone interact. energy: 0.884 local terms energy: -299.542061 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -49.657 tors. eta vs tors. theta energy: -85.523 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1082.318504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.318504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.918504 (E_RNA) where: Base-Base interactions energy: -679.798 where: short stacking energy: -300.940 Base-Backbone interact. energy: -2.264 local terms energy: -286.856577 where: bonds (distance) C4'-P energy: -53.834 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -91.626 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1004.055013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.055013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.855013 (E_RNA) where: Base-Base interactions energy: -605.221 where: short stacking energy: -271.860 Base-Backbone interact. energy: -0.952 local terms energy: -282.682019 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -83.815 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1008.582011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.582011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.182011 (E_RNA) where: Base-Base interactions energy: -623.290 where: short stacking energy: -260.832 Base-Backbone interact. energy: -2.001 local terms energy: -269.890051 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -57.184 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -74.280 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -958.940829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.940829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.740829 (E_RNA) where: Base-Base interactions energy: -564.623 where: short stacking energy: -244.095 Base-Backbone interact. energy: -0.823 local terms energy: -278.294886 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -73.954 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -851.468796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.468796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.868796 (E_RNA) where: Base-Base interactions energy: -485.614 where: short stacking energy: -223.842 Base-Backbone interact. energy: 0.334 local terms energy: -254.588560 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -57.235 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -62.796 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -861.610054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.610054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.010054 (E_RNA) where: Base-Base interactions energy: -502.439 where: short stacking energy: -196.607 Base-Backbone interact. energy: -0.747 local terms energy: -246.823589 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -59.994 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -779.061370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.061370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.461370 (E_RNA) where: Base-Base interactions energy: -455.945 where: short stacking energy: -207.624 Base-Backbone interact. energy: 1.947 local terms energy: -213.462791 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -697.354080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.354080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.954080 (E_RNA) where: Base-Base interactions energy: -402.408 where: short stacking energy: -187.871 Base-Backbone interact. energy: 1.793 local terms energy: -183.338969 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -686.913665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.913665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513665 (E_RNA) where: Base-Base interactions energy: -376.780 where: short stacking energy: -157.433 Base-Backbone interact. energy: -1.010 local terms energy: -195.723289 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1075.532467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.532467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.332467 (E_RNA) where: Base-Base interactions energy: -658.083 where: short stacking energy: -281.216 Base-Backbone interact. energy: -1.275 local terms energy: -300.974210 where: bonds (distance) C4'-P energy: -58.659 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -81.755 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1048.531160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.531160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.931160 (E_RNA) where: Base-Base interactions energy: -647.454 where: short stacking energy: -278.615 Base-Backbone interact. energy: -1.379 local terms energy: -288.097958 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -78.935 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -991.600795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.600795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.400795 (E_RNA) where: Base-Base interactions energy: -595.132 where: short stacking energy: -258.358 Base-Backbone interact. energy: -2.672 local terms energy: -278.596537 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -82.778 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1006.987148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.987148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.387148 (E_RNA) where: Base-Base interactions energy: -604.041 where: short stacking energy: -261.568 Base-Backbone interact. energy: 1.722 local terms energy: -293.068080 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -80.446 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -983.425008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.425008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.225008 (E_RNA) where: Base-Base interactions energy: -606.591 where: short stacking energy: -269.675 Base-Backbone interact. energy: -0.305 local terms energy: -261.328922 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -74.825 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -871.150546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.150546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.950546 (E_RNA) where: Base-Base interactions energy: -506.821 where: short stacking energy: -231.238 Base-Backbone interact. energy: -1.954 local terms energy: -256.175713 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -870.039970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.039970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.839970 (E_RNA) where: Base-Base interactions energy: -512.335 where: short stacking energy: -213.504 Base-Backbone interact. energy: -0.695 local terms energy: -241.810409 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -54.126 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -764.598241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.598241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.798241 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -198.230 Base-Backbone interact. energy: -1.225 local terms energy: -235.623611 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -735.481897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.481897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.881897 (E_RNA) where: Base-Base interactions energy: -394.937 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.988 local terms energy: -227.956742 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -50.088 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -720.975100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.975100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.775100 (E_RNA) where: Base-Base interactions energy: -402.260 where: short stacking energy: -176.168 Base-Backbone interact. energy: -1.278 local terms energy: -202.236855 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1096.009932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.009932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.409932 (E_RNA) where: Base-Base interactions energy: -684.488 where: short stacking energy: -287.001 Base-Backbone interact. energy: -1.010 local terms energy: -298.911678 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -85.413 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1074.004480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.004480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.804480 (E_RNA) where: Base-Base interactions energy: -653.319 where: short stacking energy: -279.827 Base-Backbone interact. energy: -0.153 local terms energy: -305.332236 where: bonds (distance) C4'-P energy: -58.883 bonds (distance) P-C4' energy: -58.459 flat angles C4'-P-C4' energy: -64.105 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -83.740 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1005.706062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.706062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.506062 (E_RNA) where: Base-Base interactions energy: -607.871 where: short stacking energy: -260.594 Base-Backbone interact. energy: -0.358 local terms energy: -282.276378 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -63.426 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -72.939 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1006.500261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.500261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.300261 (E_RNA) where: Base-Base interactions energy: -614.820 where: short stacking energy: -278.816 Base-Backbone interact. energy: -1.143 local terms energy: -275.337214 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -84.114 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1001.825914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.825914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.425914 (E_RNA) where: Base-Base interactions energy: -607.064 where: short stacking energy: -261.985 Base-Backbone interact. energy: 0.550 local terms energy: -281.912316 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -78.954 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -907.447241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.447241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.047241 (E_RNA) where: Base-Base interactions energy: -524.377 where: short stacking energy: -226.960 Base-Backbone interact. energy: -0.329 local terms energy: -269.341978 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -39.213 tors. eta vs tors. theta energy: -73.879 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -817.918876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.918876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.718876 (E_RNA) where: Base-Base interactions energy: -463.214 where: short stacking energy: -201.710 Base-Backbone interact. energy: -1.219 local terms energy: -238.285977 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -776.737117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.737117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.537117 (E_RNA) where: Base-Base interactions energy: -452.283 where: short stacking energy: -195.966 Base-Backbone interact. energy: 1.715 local terms energy: -210.969194 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -729.755761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.755761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.955761 (E_RNA) where: Base-Base interactions energy: -406.206 where: short stacking energy: -186.323 Base-Backbone interact. energy: -0.643 local terms energy: -213.106646 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -656.115355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.115355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.115355 (E_RNA) where: Base-Base interactions energy: -363.788 where: short stacking energy: -160.275 Base-Backbone interact. energy: 1.106 local terms energy: -185.433704 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1090.473523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.473523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.273523 (E_RNA) where: Base-Base interactions energy: -677.259 where: short stacking energy: -274.107 Base-Backbone interact. energy: -2.386 local terms energy: -295.628740 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -88.529 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1051.191109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.191109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.791109 (E_RNA) where: Base-Base interactions energy: -641.011 where: short stacking energy: -272.594 Base-Backbone interact. energy: -1.495 local terms energy: -295.285227 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -65.613 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -81.778 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1027.775622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.775622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.175622 (E_RNA) where: Base-Base interactions energy: -620.872 where: short stacking energy: -269.306 Base-Backbone interact. energy: -1.332 local terms energy: -293.971910 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -80.879 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -967.802431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.802431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.402431 (E_RNA) where: Base-Base interactions energy: -572.549 where: short stacking energy: -237.770 Base-Backbone interact. energy: -0.850 local terms energy: -281.003620 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -64.196 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -70.592 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -980.868100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.868100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.668100 (E_RNA) where: Base-Base interactions energy: -587.481 where: short stacking energy: -247.712 Base-Backbone interact. energy: -0.692 local terms energy: -277.494939 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -76.493 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -926.245885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.245885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.045885 (E_RNA) where: Base-Base interactions energy: -576.313 where: short stacking energy: -250.939 Base-Backbone interact. energy: -1.274 local terms energy: -233.459061 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -76.468 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -817.757710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.757710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.957710 (E_RNA) where: Base-Base interactions energy: -494.805 where: short stacking energy: -212.673 Base-Backbone interact. energy: -1.777 local terms energy: -211.375503 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -57.350 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -779.277338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.277338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.877338 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -191.641 Base-Backbone interact. energy: -1.412 local terms energy: -227.805860 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -693.652367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.652367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052367 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -159.279 Base-Backbone interact. energy: 1.577 local terms energy: -191.149123 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -699.941129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.941129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.341129 (E_RNA) where: Base-Base interactions energy: -369.773 where: short stacking energy: -155.683 Base-Backbone interact. energy: 3.005 local terms energy: -221.573443 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1085.945483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.945483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.745483 (E_RNA) where: Base-Base interactions energy: -665.602 where: short stacking energy: -283.690 Base-Backbone interact. energy: -3.039 local terms energy: -302.104879 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -56.040 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -47.551 tors. eta vs tors. theta energy: -82.939 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1054.276137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.276137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.876137 (E_RNA) where: Base-Base interactions energy: -643.991 where: short stacking energy: -294.557 Base-Backbone interact. energy: -1.079 local terms energy: -295.806222 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -92.892 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1042.232994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.232994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.632994 (E_RNA) where: Base-Base interactions energy: -640.401 where: short stacking energy: -287.717 Base-Backbone interact. energy: -0.085 local terms energy: -290.146758 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -58.696 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -84.436 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1014.305608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.305608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.105608 (E_RNA) where: Base-Base interactions energy: -618.691 where: short stacking energy: -262.268 Base-Backbone interact. energy: -1.037 local terms energy: -279.378329 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -82.577 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -940.793064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.793064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.593064 (E_RNA) where: Base-Base interactions energy: -563.570 where: short stacking energy: -241.525 Base-Backbone interact. energy: -0.743 local terms energy: -261.280449 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -46.838 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -72.743 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -925.596052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.596052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.996052 (E_RNA) where: Base-Base interactions energy: -565.718 where: short stacking energy: -245.967 Base-Backbone interact. energy: -1.609 local terms energy: -246.669050 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -68.194 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -805.180490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.180490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.580490 (E_RNA) where: Base-Base interactions energy: -459.703 where: short stacking energy: -222.735 Base-Backbone interact. energy: -0.910 local terms energy: -232.968346 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -784.590421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.590421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.190421 (E_RNA) where: Base-Base interactions energy: -452.808 where: short stacking energy: -205.881 Base-Backbone interact. energy: 2.908 local terms energy: -221.290352 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -710.184388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.184388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.384388 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -180.103 Base-Backbone interact. energy: -2.588 local terms energy: -194.729297 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -677.977953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.977953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.377953 (E_RNA) where: Base-Base interactions energy: -366.748 where: short stacking energy: -155.319 Base-Backbone interact. energy: -1.302 local terms energy: -207.328317 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1063.522954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.522954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.322954 (E_RNA) where: Base-Base interactions energy: -644.739 where: short stacking energy: -279.517 Base-Backbone interact. energy: -0.938 local terms energy: -302.646392 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -60.753 flat angles C4'-P-C4' energy: -59.320 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -81.744 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1073.600368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.600368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.400368 (E_RNA) where: Base-Base interactions energy: -668.748 where: short stacking energy: -286.507 Base-Backbone interact. energy: -1.753 local terms energy: -287.899516 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -61.786 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -86.597 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1051.947694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.947694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.747694 (E_RNA) where: Base-Base interactions energy: -649.374 where: short stacking energy: -268.669 Base-Backbone interact. energy: -0.624 local terms energy: -286.750190 where: bonds (distance) C4'-P energy: -49.503 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -37.867 tors. eta vs tors. theta energy: -84.442 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1026.249814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.249814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.849814 (E_RNA) where: Base-Base interactions energy: -629.681 where: short stacking energy: -270.508 Base-Backbone interact. energy: -0.029 local terms energy: -283.139977 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -76.759 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -930.560420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.560420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.360420 (E_RNA) where: Base-Base interactions energy: -563.744 where: short stacking energy: -236.765 Base-Backbone interact. energy: -0.363 local terms energy: -251.253981 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -69.217 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -916.211412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.211412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.811412 (E_RNA) where: Base-Base interactions energy: -542.678 where: short stacking energy: -227.423 Base-Backbone interact. energy: -0.087 local terms energy: -260.046765 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -839.748380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.748380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.348380 (E_RNA) where: Base-Base interactions energy: -504.323 where: short stacking energy: -213.373 Base-Backbone interact. energy: 1.294 local terms energy: -223.319380 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -60.255 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -786.686607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.686607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.286607 (E_RNA) where: Base-Base interactions energy: -467.069 where: short stacking energy: -193.148 Base-Backbone interact. energy: 1.065 local terms energy: -207.282504 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -726.577829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.577829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.777829 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -189.407 Base-Backbone interact. energy: 0.121 local terms energy: -201.813718 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -689.662974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.662974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.262974 (E_RNA) where: Base-Base interactions energy: -389.041 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.850 local terms energy: -186.372293 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1055.419629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.419629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.019629 (E_RNA) where: Base-Base interactions energy: -632.668 where: short stacking energy: -281.233 Base-Backbone interact. energy: 0.371 local terms energy: -309.722127 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -61.743 flat angles C4'-P-C4' energy: -65.036 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -86.331 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1066.662016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.662016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.062016 (E_RNA) where: Base-Base interactions energy: -670.622 where: short stacking energy: -283.555 Base-Backbone interact. energy: -1.997 local terms energy: -282.442999 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -81.709 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1033.364917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.364917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.164917 (E_RNA) where: Base-Base interactions energy: -641.984 where: short stacking energy: -271.821 Base-Backbone interact. energy: -1.269 local terms energy: -274.912481 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -84.247 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1025.160929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.160929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.560929 (E_RNA) where: Base-Base interactions energy: -636.726 where: short stacking energy: -286.164 Base-Backbone interact. energy: -0.706 local terms energy: -276.128851 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -85.442 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -925.451765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.451765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.251765 (E_RNA) where: Base-Base interactions energy: -543.834 where: short stacking energy: -227.348 Base-Backbone interact. energy: -1.328 local terms energy: -265.089645 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -914.188336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.188336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.788336 (E_RNA) where: Base-Base interactions energy: -546.668 where: short stacking energy: -240.864 Base-Backbone interact. energy: -1.864 local terms energy: -252.256495 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -56.914 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -70.554 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -814.988010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.988010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.388010 (E_RNA) where: Base-Base interactions energy: -474.764 where: short stacking energy: -221.121 Base-Backbone interact. energy: 2.302 local terms energy: -230.926444 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -767.853964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.853964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.653964 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -184.461 Base-Backbone interact. energy: 0.851 local terms energy: -231.141479 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -748.102542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.102542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.502542 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -187.350 Base-Backbone interact. energy: -0.756 local terms energy: -197.085973 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -664.327743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.327743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.127743 (E_RNA) where: Base-Base interactions energy: -349.054 where: short stacking energy: -152.551 Base-Backbone interact. energy: -2.195 local terms energy: -197.878538 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1100.688432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.688432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.288432 (E_RNA) where: Base-Base interactions energy: -681.618 where: short stacking energy: -282.449 Base-Backbone interact. energy: 0.203 local terms energy: -305.874377 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -60.741 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -47.652 tors. eta vs tors. theta energy: -83.373 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1042.992276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.992276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.792276 (E_RNA) where: Base-Base interactions energy: -630.342 where: short stacking energy: -271.369 Base-Backbone interact. energy: -3.903 local terms energy: -293.547311 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -67.394 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -81.025 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1034.112235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.112235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.912235 (E_RNA) where: Base-Base interactions energy: -627.505 where: short stacking energy: -270.700 Base-Backbone interact. energy: -1.795 local terms energy: -289.612176 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -77.279 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1035.792877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.792877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.592877 (E_RNA) where: Base-Base interactions energy: -636.888 where: short stacking energy: -274.964 Base-Backbone interact. energy: -0.811 local terms energy: -282.893493 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -60.977 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -84.784 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -936.681241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.681241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.081241 (E_RNA) where: Base-Base interactions energy: -548.052 where: short stacking energy: -239.344 Base-Backbone interact. energy: -0.237 local terms energy: -276.792754 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -70.840 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -917.650290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.650290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.450290 (E_RNA) where: Base-Base interactions energy: -557.050 where: short stacking energy: -232.117 Base-Backbone interact. energy: 0.281 local terms energy: -245.680886 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -843.985760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.985760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.585760 (E_RNA) where: Base-Base interactions energy: -511.811 where: short stacking energy: -209.374 Base-Backbone interact. energy: 2.392 local terms energy: -221.166949 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -730.325745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.325745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.125745 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.648 local terms energy: -201.176588 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -739.578459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.578459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.178459 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -189.297 Base-Backbone interact. energy: -0.265 local terms energy: -206.696972 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -54.696 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -696.385800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.385800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.785800 (E_RNA) where: Base-Base interactions energy: -389.865 where: short stacking energy: -161.390 Base-Backbone interact. energy: -1.136 local terms energy: -193.784594 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1094.634982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.634982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.434982 (E_RNA) where: Base-Base interactions energy: -688.927 where: short stacking energy: -301.504 Base-Backbone interact. energy: -2.985 local terms energy: -287.523339 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -90.928 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1053.642685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.642685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.242685 (E_RNA) where: Base-Base interactions energy: -663.492 where: short stacking energy: -289.560 Base-Backbone interact. energy: -0.634 local terms energy: -276.117250 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -63.529 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -77.878 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1047.225921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.225921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.825921 (E_RNA) where: Base-Base interactions energy: -645.144 where: short stacking energy: -274.573 Base-Backbone interact. energy: 0.141 local terms energy: -288.822724 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -61.421 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -77.005 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1024.229466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.229466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.029466 (E_RNA) where: Base-Base interactions energy: -623.301 where: short stacking energy: -276.521 Base-Backbone interact. energy: -1.455 local terms energy: -284.273416 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -86.864 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -957.476072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.476072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.076072 (E_RNA) where: Base-Base interactions energy: -578.339 where: short stacking energy: -247.159 Base-Backbone interact. energy: -1.245 local terms energy: -264.492508 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -79.018 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -912.898732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.898732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.698732 (E_RNA) where: Base-Base interactions energy: -564.516 where: short stacking energy: -222.026 Base-Backbone interact. energy: -1.270 local terms energy: -231.912513 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -55.212 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -901.904985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.904985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.704985 (E_RNA) where: Base-Base interactions energy: -538.097 where: short stacking energy: -232.473 Base-Backbone interact. energy: -0.520 local terms energy: -248.087632 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -776.716905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.716905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.716905 (E_RNA) where: Base-Base interactions energy: -444.879 where: short stacking energy: -207.562 Base-Backbone interact. energy: -0.440 local terms energy: -223.398161 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -66.865 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -776.924943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.924943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.324943 (E_RNA) where: Base-Base interactions energy: -442.755 where: short stacking energy: -201.577 Base-Backbone interact. energy: 1.090 local terms energy: -223.660334 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -60.811 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -714.106777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.106777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.506777 (E_RNA) where: Base-Base interactions energy: -396.618 where: short stacking energy: -175.244 Base-Backbone interact. energy: -1.148 local terms energy: -204.740956 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -42.697 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1084.278730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.278730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.078730 (E_RNA) where: Base-Base interactions energy: -682.903 where: short stacking energy: -295.801 Base-Backbone interact. energy: -0.511 local terms energy: -285.665664 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -86.091 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1061.361986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.361986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.161986 (E_RNA) where: Base-Base interactions energy: -649.124 where: short stacking energy: -278.834 Base-Backbone interact. energy: -0.207 local terms energy: -296.831625 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -65.905 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -79.117 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1045.677810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.677810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.477810 (E_RNA) where: Base-Base interactions energy: -630.930 where: short stacking energy: -277.637 Base-Backbone interact. energy: 0.199 local terms energy: -299.747550 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -82.966 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1009.363235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.363235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.763235 (E_RNA) where: Base-Base interactions energy: -618.557 where: short stacking energy: -267.580 Base-Backbone interact. energy: -1.025 local terms energy: -278.181452 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -78.236 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -945.243588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.243588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.843588 (E_RNA) where: Base-Base interactions energy: -575.394 where: short stacking energy: -238.250 Base-Backbone interact. energy: -0.351 local terms energy: -256.099076 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -886.705985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.705985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.905985 (E_RNA) where: Base-Base interactions energy: -540.452 where: short stacking energy: -220.545 Base-Backbone interact. energy: 0.134 local terms energy: -236.588317 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -58.795 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -890.000916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.000916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.600916 (E_RNA) where: Base-Base interactions energy: -524.347 where: short stacking energy: -239.690 Base-Backbone interact. energy: 4.257 local terms energy: -256.510867 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -44.105 tors. eta vs tors. theta energy: -68.797 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -777.108945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.108945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.908945 (E_RNA) where: Base-Base interactions energy: -446.229 where: short stacking energy: -190.736 Base-Backbone interact. energy: -1.492 local terms energy: -214.187930 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -784.741310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.741310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.541310 (E_RNA) where: Base-Base interactions energy: -459.895 where: short stacking energy: -206.148 Base-Backbone interact. energy: -0.236 local terms energy: -209.409958 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -705.382750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.382750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.982750 (E_RNA) where: Base-Base interactions energy: -399.512 where: short stacking energy: -194.989 Base-Backbone interact. energy: -0.748 local terms energy: -191.722500 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1086.315063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.315063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.115063 (E_RNA) where: Base-Base interactions energy: -674.211 where: short stacking energy: -279.593 Base-Backbone interact. energy: -0.575 local terms energy: -296.328414 where: bonds (distance) C4'-P energy: -57.777 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -78.905 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1065.343895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.343895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.143895 (E_RNA) where: Base-Base interactions energy: -660.399 where: short stacking energy: -301.177 Base-Backbone interact. energy: -0.709 local terms energy: -289.035851 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -63.891 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -83.897 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1045.569558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.569558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.369558 (E_RNA) where: Base-Base interactions energy: -629.220 where: short stacking energy: -276.187 Base-Backbone interact. energy: -1.224 local terms energy: -299.925252 where: bonds (distance) C4'-P energy: -56.776 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -83.410 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -950.183748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.183748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.783748 (E_RNA) where: Base-Base interactions energy: -567.811 where: short stacking energy: -247.163 Base-Backbone interact. energy: -0.353 local terms energy: -268.619743 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -73.035 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -992.752372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.752372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.552372 (E_RNA) where: Base-Base interactions energy: -608.196 where: short stacking energy: -260.247 Base-Backbone interact. energy: -1.140 local terms energy: -268.217001 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -58.137 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -82.093 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -909.748281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.748281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.548281 (E_RNA) where: Base-Base interactions energy: -548.696 where: short stacking energy: -238.166 Base-Backbone interact. energy: -1.772 local terms energy: -244.080264 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -49.164 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -870.524818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.524818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.124818 (E_RNA) where: Base-Base interactions energy: -508.726 where: short stacking energy: -226.791 Base-Backbone interact. energy: 3.838 local terms energy: -252.237003 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -797.855278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.855278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.855278 (E_RNA) where: Base-Base interactions energy: -459.414 where: short stacking energy: -210.549 Base-Backbone interact. energy: -1.852 local terms energy: -228.589746 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -731.259347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.259347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.659347 (E_RNA) where: Base-Base interactions energy: -388.964 where: short stacking energy: -178.416 Base-Backbone interact. energy: -0.474 local terms energy: -230.222118 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -51.648 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -700.206233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.206233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.806233 (E_RNA) where: Base-Base interactions energy: -396.937 where: short stacking energy: -176.877 Base-Backbone interact. energy: -0.037 local terms energy: -189.832121 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1066.400869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.400869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.200869 (E_RNA) where: Base-Base interactions energy: -651.818 where: short stacking energy: -289.588 Base-Backbone interact. energy: -1.033 local terms energy: -298.349919 where: bonds (distance) C4'-P energy: -56.703 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -80.254 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1073.311953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.311953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.111953 (E_RNA) where: Base-Base interactions energy: -673.593 where: short stacking energy: -273.836 Base-Backbone interact. energy: -0.873 local terms energy: -283.645434 where: bonds (distance) C4'-P energy: -49.437 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -63.049 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -78.011 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1046.789617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.789617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.589617 (E_RNA) where: Base-Base interactions energy: -640.666 where: short stacking energy: -272.618 Base-Backbone interact. energy: -0.768 local terms energy: -290.155407 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -62.150 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -84.200 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -966.583455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.583455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.983455 (E_RNA) where: Base-Base interactions energy: -588.401 where: short stacking energy: -257.742 Base-Backbone interact. energy: -0.453 local terms energy: -266.129697 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -65.749 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -983.256540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.256540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.856540 (E_RNA) where: Base-Base interactions energy: -596.353 where: short stacking energy: -246.982 Base-Backbone interact. energy: -0.515 local terms energy: -272.988022 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -59.854 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -78.358 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -941.764259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.764259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.164259 (E_RNA) where: Base-Base interactions energy: -563.098 where: short stacking energy: -239.614 Base-Backbone interact. energy: -1.238 local terms energy: -265.827314 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -64.885 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -867.919885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.919885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.319885 (E_RNA) where: Base-Base interactions energy: -519.648 where: short stacking energy: -230.026 Base-Backbone interact. energy: 1.151 local terms energy: -237.823079 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -50.998 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -776.883368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.883368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.483368 (E_RNA) where: Base-Base interactions energy: -440.686 where: short stacking energy: -184.593 Base-Backbone interact. energy: -1.382 local terms energy: -221.415851 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -732.017739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.017739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.617739 (E_RNA) where: Base-Base interactions energy: -415.452 where: short stacking energy: -199.282 Base-Backbone interact. energy: 1.056 local terms energy: -204.222164 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -699.593460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.593460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193460 (E_RNA) where: Base-Base interactions energy: -396.550 where: short stacking energy: -178.455 Base-Backbone interact. energy: -0.852 local terms energy: -188.791564 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1075.318831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.318831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.118831 (E_RNA) where: Base-Base interactions energy: -659.731 where: short stacking energy: -285.336 Base-Backbone interact. energy: -2.639 local terms energy: -297.748625 where: bonds (distance) C4'-P energy: -54.671 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -62.640 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -83.807 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1063.645162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.645162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.045162 (E_RNA) where: Base-Base interactions energy: -665.139 where: short stacking energy: -268.374 Base-Backbone interact. energy: -0.120 local terms energy: -286.786935 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -56.054 flat angles C4'-P-C4' energy: -66.808 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -81.023 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1050.742073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.742073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.142073 (E_RNA) where: Base-Base interactions energy: -649.859 where: short stacking energy: -279.877 Base-Backbone interact. energy: -0.400 local terms energy: -288.882756 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -80.900 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -967.219260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.219260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.019260 (E_RNA) where: Base-Base interactions energy: -581.151 where: short stacking energy: -249.304 Base-Backbone interact. energy: 1.336 local terms energy: -272.204040 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -55.318 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -74.058 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1013.648718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.648718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.048718 (E_RNA) where: Base-Base interactions energy: -635.712 where: short stacking energy: -264.949 Base-Backbone interact. energy: -0.869 local terms energy: -265.467724 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -57.146 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -77.219 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -910.798429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.798429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.598429 (E_RNA) where: Base-Base interactions energy: -545.981 where: short stacking energy: -233.682 Base-Backbone interact. energy: -2.120 local terms energy: -247.497484 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -65.864 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -857.754284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.754284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.754284 (E_RNA) where: Base-Base interactions energy: -519.357 where: short stacking energy: -226.902 Base-Backbone interact. energy: 0.172 local terms energy: -230.569742 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -782.209012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.209012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.609012 (E_RNA) where: Base-Base interactions energy: -448.982 where: short stacking energy: -199.868 Base-Backbone interact. energy: -0.010 local terms energy: -221.617283 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -716.257732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.257732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.857732 (E_RNA) where: Base-Base interactions energy: -403.521 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.608 local terms energy: -198.728528 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -697.164217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.164217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.164217 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.731 local terms energy: -221.786574 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -57.490 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1083.392790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.392790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.192790 (E_RNA) where: Base-Base interactions energy: -669.384 where: short stacking energy: -290.334 Base-Backbone interact. energy: -1.502 local terms energy: -297.307315 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -64.482 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -86.169 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1053.000369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.000369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.600369 (E_RNA) where: Base-Base interactions energy: -650.519 where: short stacking energy: -269.871 Base-Backbone interact. energy: -0.008 local terms energy: -289.073728 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -61.326 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -81.791 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1025.890305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.890305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.690305 (E_RNA) where: Base-Base interactions energy: -626.225 where: short stacking energy: -265.144 Base-Backbone interact. energy: 1.736 local terms energy: -286.201234 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -61.147 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -77.882 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -964.618005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.618005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.018005 (E_RNA) where: Base-Base interactions energy: -585.146 where: short stacking energy: -262.322 Base-Backbone interact. energy: -0.427 local terms energy: -267.444724 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -998.722235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.722235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.322235 (E_RNA) where: Base-Base interactions energy: -606.858 where: short stacking energy: -261.832 Base-Backbone interact. energy: -0.968 local terms energy: -277.495752 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -85.202 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -885.579861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.579861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.379861 (E_RNA) where: Base-Base interactions energy: -532.186 where: short stacking energy: -238.463 Base-Backbone interact. energy: -0.013 local terms energy: -238.180640 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -888.076980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.076980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.476980 (E_RNA) where: Base-Base interactions energy: -530.728 where: short stacking energy: -222.696 Base-Backbone interact. energy: -0.003 local terms energy: -245.745778 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -62.737 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -768.297070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.297070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.697070 (E_RNA) where: Base-Base interactions energy: -445.795 where: short stacking energy: -186.616 Base-Backbone interact. energy: -0.590 local terms energy: -210.311668 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -729.001681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.001681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.601681 (E_RNA) where: Base-Base interactions energy: -426.810 where: short stacking energy: -181.266 Base-Backbone interact. energy: 1.929 local terms energy: -190.720128 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -718.862019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.862019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.662019 (E_RNA) where: Base-Base interactions energy: -379.374 where: short stacking energy: -171.430 Base-Backbone interact. energy: 0.438 local terms energy: -224.726319 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -57.594 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1080.508995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.508995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.308995 (E_RNA) where: Base-Base interactions energy: -664.585 where: short stacking energy: -281.327 Base-Backbone interact. energy: -3.237 local terms energy: -297.487496 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -60.842 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -85.597 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1048.449948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.449948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.249948 (E_RNA) where: Base-Base interactions energy: -623.404 where: short stacking energy: -271.995 Base-Backbone interact. energy: -2.677 local terms energy: -307.169413 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -65.491 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -82.102 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1028.648885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.648885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.248885 (E_RNA) where: Base-Base interactions energy: -627.012 where: short stacking energy: -259.212 Base-Backbone interact. energy: -0.677 local terms energy: -287.559991 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -64.044 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -83.278 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -995.734547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.734547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.334547 (E_RNA) where: Base-Base interactions energy: -595.691 where: short stacking energy: -263.601 Base-Backbone interact. energy: -0.202 local terms energy: -286.441409 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -67.425 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -82.207 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -953.847156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.847156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.447156 (E_RNA) where: Base-Base interactions energy: -576.101 where: short stacking energy: -253.596 Base-Backbone interact. energy: -0.715 local terms energy: -263.631004 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -74.086 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -888.726898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.726898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.326898 (E_RNA) where: Base-Base interactions energy: -546.026 where: short stacking energy: -236.231 Base-Backbone interact. energy: 0.407 local terms energy: -229.708033 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -66.016 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -860.914648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.914648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.714648 (E_RNA) where: Base-Base interactions energy: -521.471 where: short stacking energy: -225.825 Base-Backbone interact. energy: -0.980 local terms energy: -232.263445 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -751.221011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.221011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.621011 (E_RNA) where: Base-Base interactions energy: -426.662 where: short stacking energy: -186.501 Base-Backbone interact. energy: -0.213 local terms energy: -212.745949 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -698.697239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.697239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297239 (E_RNA) where: Base-Base interactions energy: -388.612 where: short stacking energy: -178.547 Base-Backbone interact. energy: -0.828 local terms energy: -195.856486 where: bonds (distance) C4'-P energy: -48.516 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -721.949927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.949927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.349927 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -178.860 Base-Backbone interact. energy: 0.361 local terms energy: -193.347335 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1083.348577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.348577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.148577 (E_RNA) where: Base-Base interactions energy: -662.354 where: short stacking energy: -273.148 Base-Backbone interact. energy: -1.675 local terms energy: -304.119630 where: bonds (distance) C4'-P energy: -57.832 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -86.340 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1045.047144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.047144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.647144 (E_RNA) where: Base-Base interactions energy: -637.966 where: short stacking energy: -288.637 Base-Backbone interact. energy: 0.203 local terms energy: -293.884154 where: bonds (distance) C4'-P energy: -57.957 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -42.374 tors. eta vs tors. theta energy: -83.510 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1045.078666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.078666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.478666 (E_RNA) where: Base-Base interactions energy: -643.865 where: short stacking energy: -278.210 Base-Backbone interact. energy: -1.011 local terms energy: -288.602821 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -85.644 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1022.452259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.452259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.252259 (E_RNA) where: Base-Base interactions energy: -630.472 where: short stacking energy: -275.067 Base-Backbone interact. energy: -0.631 local terms energy: -276.150038 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -59.867 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -81.215 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -961.014543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.014543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.614543 (E_RNA) where: Base-Base interactions energy: -578.126 where: short stacking energy: -250.765 Base-Backbone interact. energy: -1.104 local terms energy: -268.384629 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -70.553 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -847.267373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.267373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.867373 (E_RNA) where: Base-Base interactions energy: -497.428 where: short stacking energy: -217.167 Base-Backbone interact. energy: 1.873 local terms energy: -238.311993 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -56.025 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -775.365500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.365500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.965500 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -216.034 Base-Backbone interact. energy: -0.460 local terms energy: -225.651401 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -828.815989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.815989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.215989 (E_RNA) where: Base-Base interactions energy: -484.437 where: short stacking energy: -194.426 Base-Backbone interact. energy: 1.253 local terms energy: -234.031809 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -60.776 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -759.085766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.085766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.885766 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -184.252 Base-Backbone interact. energy: 4.963 local terms energy: -235.283710 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -687.066619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.066619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.666619 (E_RNA) where: Base-Base interactions energy: -381.994 where: short stacking energy: -171.303 Base-Backbone interact. energy: -0.022 local terms energy: -191.650781 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1094.389733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.389733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.989733 (E_RNA) where: Base-Base interactions energy: -684.541 where: short stacking energy: -276.467 Base-Backbone interact. energy: -1.731 local terms energy: -294.717119 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1054.753251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.753251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.553251 (E_RNA) where: Base-Base interactions energy: -648.788 where: short stacking energy: -282.858 Base-Backbone interact. energy: 0.592 local terms energy: -291.357022 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -59.645 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -83.252 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1030.964958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.964958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.364958 (E_RNA) where: Base-Base interactions energy: -628.666 where: short stacking energy: -280.623 Base-Backbone interact. energy: -0.049 local terms energy: -290.649404 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -83.755 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -992.691470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.691470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.491470 (E_RNA) where: Base-Base interactions energy: -592.687 where: short stacking energy: -271.245 Base-Backbone interact. energy: -1.026 local terms energy: -283.777870 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -51.882 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -50.244 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -978.981868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.981868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.381868 (E_RNA) where: Base-Base interactions energy: -597.106 where: short stacking energy: -267.655 Base-Backbone interact. energy: -0.192 local terms energy: -270.083201 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -80.333 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -862.717185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.717185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.317185 (E_RNA) where: Base-Base interactions energy: -500.128 where: short stacking energy: -224.659 Base-Backbone interact. energy: -0.655 local terms energy: -248.533988 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -59.150 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -806.679855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.679855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.079855 (E_RNA) where: Base-Base interactions energy: -466.083 where: short stacking energy: -217.026 Base-Backbone interact. energy: -0.515 local terms energy: -228.482019 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -861.153878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.153878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.753878 (E_RNA) where: Base-Base interactions energy: -498.364 where: short stacking energy: -215.643 Base-Backbone interact. energy: -1.788 local terms energy: -247.601776 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -57.937 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -741.266547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.266547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.066547 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -172.014 Base-Backbone interact. energy: -1.093 local terms energy: -229.573328 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -56.801 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -692.756516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.756516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.956516 (E_RNA) where: Base-Base interactions energy: -379.452 where: short stacking energy: -162.248 Base-Backbone interact. energy: -3.153 local terms energy: -200.351709 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1091.687047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.687047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.287047 (E_RNA) where: Base-Base interactions energy: -673.691 where: short stacking energy: -267.957 Base-Backbone interact. energy: -1.269 local terms energy: -303.327608 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -46.174 tors. eta vs tors. theta energy: -87.736 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1049.548103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.548103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.948103 (E_RNA) where: Base-Base interactions energy: -642.584 where: short stacking energy: -292.996 Base-Backbone interact. energy: -2.266 local terms energy: -293.097774 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -81.959 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1031.687189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.687189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.487189 (E_RNA) where: Base-Base interactions energy: -639.189 where: short stacking energy: -273.450 Base-Backbone interact. energy: -0.095 local terms energy: -277.202715 where: bonds (distance) C4'-P energy: -41.813 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -84.431 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -958.070295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.070295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.870295 (E_RNA) where: Base-Base interactions energy: -575.695 where: short stacking energy: -239.974 Base-Backbone interact. energy: -0.411 local terms energy: -266.763674 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -54.391 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -66.478 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -962.692979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.692979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.892979 (E_RNA) where: Base-Base interactions energy: -600.534 where: short stacking energy: -251.704 Base-Backbone interact. energy: -0.488 local terms energy: -251.870648 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -72.070 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -843.923465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.923465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.723465 (E_RNA) where: Base-Base interactions energy: -481.309 where: short stacking energy: -226.453 Base-Backbone interact. energy: -0.176 local terms energy: -247.238654 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -59.159 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -818.361156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.361156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.561156 (E_RNA) where: Base-Base interactions energy: -483.717 where: short stacking energy: -202.075 Base-Backbone interact. energy: -0.514 local terms energy: -224.330044 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -784.695365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.695365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.295365 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -202.500 Base-Backbone interact. energy: -1.127 local terms energy: -232.328636 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -735.510148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.510148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.110148 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -193.989 Base-Backbone interact. energy: 1.623 local terms energy: -198.811865 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -692.936799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.936799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.736799 (E_RNA) where: Base-Base interactions energy: -383.999 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.836 local terms energy: -192.902037 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1079.334783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.334783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.934783 (E_RNA) where: Base-Base interactions energy: -656.405 where: short stacking energy: -270.430 Base-Backbone interact. energy: -3.066 local terms energy: -306.463856 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -62.537 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -86.864 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1050.909220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.909220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.509220 (E_RNA) where: Base-Base interactions energy: -646.982 where: short stacking energy: -278.784 Base-Backbone interact. energy: -0.127 local terms energy: -290.399626 where: bonds (distance) C4'-P energy: -55.401 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -84.705 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1016.342990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.342990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.142990 (E_RNA) where: Base-Base interactions energy: -615.320 where: short stacking energy: -269.653 Base-Backbone interact. energy: -0.689 local terms energy: -285.134343 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -63.323 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -84.217 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -980.768125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.768125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.368125 (E_RNA) where: Base-Base interactions energy: -577.991 where: short stacking energy: -264.796 Base-Backbone interact. energy: -0.892 local terms energy: -288.484846 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -54.835 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -79.778 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -983.795790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.795790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.395790 (E_RNA) where: Base-Base interactions energy: -603.205 where: short stacking energy: -262.417 Base-Backbone interact. energy: 0.590 local terms energy: -267.781469 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -71.792 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -862.042399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.042399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.842399 (E_RNA) where: Base-Base interactions energy: -493.234 where: short stacking energy: -220.298 Base-Backbone interact. energy: -0.542 local terms energy: -253.066935 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -64.021 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -834.353747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.353747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.153747 (E_RNA) where: Base-Base interactions energy: -473.133 where: short stacking energy: -221.396 Base-Backbone interact. energy: 0.027 local terms energy: -246.047556 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -61.009 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -799.826096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.826096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.426096 (E_RNA) where: Base-Base interactions energy: -453.547 where: short stacking energy: -204.559 Base-Backbone interact. energy: -1.658 local terms energy: -231.221706 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -54.166 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -747.804066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.804066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.204066 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -189.449 Base-Backbone interact. energy: -1.467 local terms energy: -216.193844 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -732.032731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.032731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.432731 (E_RNA) where: Base-Base interactions energy: -414.986 where: short stacking energy: -176.519 Base-Backbone interact. energy: -0.216 local terms energy: -205.231260 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1068.945174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.945174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.745174 (E_RNA) where: Base-Base interactions energy: -651.106 where: short stacking energy: -289.219 Base-Backbone interact. energy: -0.256 local terms energy: -302.383327 where: bonds (distance) C4'-P energy: -55.201 bonds (distance) P-C4' energy: -56.186 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -82.758 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1071.362526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.362526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.762526 (E_RNA) where: Base-Base interactions energy: -672.258 where: short stacking energy: -270.092 Base-Backbone interact. energy: 0.200 local terms energy: -287.704244 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -76.055 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1030.383567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.383567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.183567 (E_RNA) where: Base-Base interactions energy: -623.004 where: short stacking energy: -277.309 Base-Backbone interact. energy: 0.309 local terms energy: -292.488806 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -69.557 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -83.369 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1031.082235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.082235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.682235 (E_RNA) where: Base-Base interactions energy: -628.961 where: short stacking energy: -284.910 Base-Backbone interact. energy: -0.503 local terms energy: -288.218723 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -59.617 flat angles C4'-P-C4' energy: -62.673 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -77.217 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -976.654708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.654708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.254708 (E_RNA) where: Base-Base interactions energy: -587.006 where: short stacking energy: -259.512 Base-Backbone interact. energy: -0.365 local terms energy: -275.884236 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -76.861 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -869.645155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.645155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.445155 (E_RNA) where: Base-Base interactions energy: -515.486 where: short stacking energy: -234.342 Base-Backbone interact. energy: -0.251 local terms energy: -238.708556 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -817.840487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.840487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.440487 (E_RNA) where: Base-Base interactions energy: -446.768 where: short stacking energy: -206.840 Base-Backbone interact. energy: -1.103 local terms energy: -256.569225 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -59.977 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -751.424987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.424987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.224987 (E_RNA) where: Base-Base interactions energy: -407.681 where: short stacking energy: -176.252 Base-Backbone interact. energy: -0.584 local terms energy: -227.960528 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -758.906821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.906821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.506821 (E_RNA) where: Base-Base interactions energy: -416.436 where: short stacking energy: -183.691 Base-Backbone interact. energy: -0.325 local terms energy: -228.746155 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -55.881 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -750.389165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.389165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.989165 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -182.084 Base-Backbone interact. energy: -0.499 local terms energy: -211.698480 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1061.246436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.246436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.846436 (E_RNA) where: Base-Base interactions energy: -643.788 where: short stacking energy: -275.741 Base-Backbone interact. energy: -1.014 local terms energy: -303.044517 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -61.258 flat angles C4'-P-C4' energy: -63.475 flat angles P-C4'-P energy: -43.124 tors. eta vs tors. theta energy: -88.470 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1077.967811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.967811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.567811 (E_RNA) where: Base-Base interactions energy: -675.960 where: short stacking energy: -290.078 Base-Backbone interact. energy: 1.028 local terms energy: -289.636440 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -80.096 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1030.364639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.364639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.964639 (E_RNA) where: Base-Base interactions energy: -618.102 where: short stacking energy: -273.107 Base-Backbone interact. energy: -0.355 local terms energy: -298.508135 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -62.726 flat angles C4'-P-C4' energy: -65.110 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -86.290 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1042.876648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.876648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.476648 (E_RNA) where: Base-Base interactions energy: -637.515 where: short stacking energy: -277.867 Base-Backbone interact. energy: -1.211 local terms energy: -290.750177 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -89.510 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -982.861144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.861144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.661144 (E_RNA) where: Base-Base interactions energy: -599.642 where: short stacking energy: -250.495 Base-Backbone interact. energy: -2.618 local terms energy: -265.401389 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -79.619 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -863.324417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.324417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.724417 (E_RNA) where: Base-Base interactions energy: -506.856 where: short stacking energy: -230.174 Base-Backbone interact. energy: 1.334 local terms energy: -246.202227 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -811.829092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.829092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.229092 (E_RNA) where: Base-Base interactions energy: -456.615 where: short stacking energy: -194.098 Base-Backbone interact. energy: -1.755 local terms energy: -241.859690 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -57.535 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -783.900319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.900319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.500319 (E_RNA) where: Base-Base interactions energy: -437.486 where: short stacking energy: -187.345 Base-Backbone interact. energy: 0.253 local terms energy: -233.267077 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -56.291 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -734.641262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.641262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.241262 (E_RNA) where: Base-Base interactions energy: -405.000 where: short stacking energy: -181.075 Base-Backbone interact. energy: -0.165 local terms energy: -216.075493 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -691.899103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.899103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.899103 (E_RNA) where: Base-Base interactions energy: -391.879 where: short stacking energy: -175.087 Base-Backbone interact. energy: -0.804 local terms energy: -191.215744 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1063.537462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.537462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.337462 (E_RNA) where: Base-Base interactions energy: -663.486 where: short stacking energy: -288.757 Base-Backbone interact. energy: -1.252 local terms energy: -283.599601 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -89.562 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1082.167721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.167721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.767721 (E_RNA) where: Base-Base interactions energy: -663.811 where: short stacking energy: -274.325 Base-Backbone interact. energy: -1.617 local terms energy: -303.339940 where: bonds (distance) C4'-P energy: -55.037 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -84.793 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1043.017428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.017428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.817428 (E_RNA) where: Base-Base interactions energy: -617.989 where: short stacking energy: -272.108 Base-Backbone interact. energy: -0.843 local terms energy: -308.985549 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -56.033 flat angles C4'-P-C4' energy: -67.182 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -86.019 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -989.878477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.878477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.478477 (E_RNA) where: Base-Base interactions energy: -601.587 where: short stacking energy: -261.293 Base-Backbone interact. energy: -1.858 local terms energy: -273.034234 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -73.087 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -991.677810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.677810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.277810 (E_RNA) where: Base-Base interactions energy: -588.262 where: short stacking energy: -254.480 Base-Backbone interact. energy: 1.201 local terms energy: -291.217569 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -78.632 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -855.247561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.247561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.847561 (E_RNA) where: Base-Base interactions energy: -492.978 where: short stacking energy: -215.634 Base-Backbone interact. energy: 1.284 local terms energy: -250.153647 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -62.780 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -864.414684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.414684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.014684 (E_RNA) where: Base-Base interactions energy: -502.368 where: short stacking energy: -227.430 Base-Backbone interact. energy: -5.168 local terms energy: -243.479224 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -70.557 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -780.526505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.526505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.126505 (E_RNA) where: Base-Base interactions energy: -464.741 where: short stacking energy: -216.964 Base-Backbone interact. energy: -0.289 local terms energy: -202.095874 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -707.326333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.326333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.926333 (E_RNA) where: Base-Base interactions energy: -367.229 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.298 local terms energy: -226.399888 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -705.961421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.961421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.361421 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -173.815 Base-Backbone interact. energy: 0.312 local terms energy: -198.508053 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1086.437260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.437260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.237260 (E_RNA) where: Base-Base interactions energy: -660.452 where: short stacking energy: -292.385 Base-Backbone interact. energy: -0.144 local terms energy: -310.641190 where: bonds (distance) C4'-P energy: -59.216 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -91.457 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1049.775417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.775417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.975417 (E_RNA) where: Base-Base interactions energy: -652.028 where: short stacking energy: -277.275 Base-Backbone interact. energy: -1.224 local terms energy: -286.722888 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -82.815 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1043.670317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.670317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.470317 (E_RNA) where: Base-Base interactions energy: -655.614 where: short stacking energy: -275.013 Base-Backbone interact. energy: -3.212 local terms energy: -269.644033 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -79.042 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -987.954682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.954682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.754682 (E_RNA) where: Base-Base interactions energy: -595.846 where: short stacking energy: -261.611 Base-Backbone interact. energy: 0.230 local terms energy: -277.139186 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -77.184 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -959.468174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.468174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.068174 (E_RNA) where: Base-Base interactions energy: -580.453 where: short stacking energy: -258.881 Base-Backbone interact. energy: -1.043 local terms energy: -264.572211 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -896.695687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.695687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.495687 (E_RNA) where: Base-Base interactions energy: -512.646 where: short stacking energy: -226.209 Base-Backbone interact. energy: -1.947 local terms energy: -266.902121 where: bonds (distance) C4'-P energy: -55.689 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -65.765 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -851.667883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.667883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.067883 (E_RNA) where: Base-Base interactions energy: -485.389 where: short stacking energy: -202.373 Base-Backbone interact. energy: -0.543 local terms energy: -254.136175 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -763.344541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.344541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.944541 (E_RNA) where: Base-Base interactions energy: -442.270 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.694 local terms energy: -206.980283 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -736.215674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.215674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.615674 (E_RNA) where: Base-Base interactions energy: -409.654 where: short stacking energy: -179.954 Base-Backbone interact. energy: -0.333 local terms energy: -214.628446 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -691.624572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.624572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.224572 (E_RNA) where: Base-Base interactions energy: -368.074 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.146 local terms energy: -210.004367 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1062.930646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.930646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.330646 (E_RNA) where: Base-Base interactions energy: -655.023 where: short stacking energy: -283.827 Base-Backbone interact. energy: -0.908 local terms energy: -295.399032 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -56.989 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -81.521 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1045.932842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.932842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.732842 (E_RNA) where: Base-Base interactions energy: -628.706 where: short stacking energy: -281.209 Base-Backbone interact. energy: -0.803 local terms energy: -301.224209 where: bonds (distance) C4'-P energy: -59.797 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -58.269 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -88.492 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1012.974580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.974580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.774580 (E_RNA) where: Base-Base interactions energy: -618.783 where: short stacking energy: -280.649 Base-Backbone interact. energy: -0.765 local terms energy: -278.226923 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -84.171 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -998.904642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.904642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.304642 (E_RNA) where: Base-Base interactions energy: -617.436 where: short stacking energy: -265.315 Base-Backbone interact. energy: -1.500 local terms energy: -268.368597 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -77.317 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -934.012223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.012223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.612223 (E_RNA) where: Base-Base interactions energy: -564.758 where: short stacking energy: -245.601 Base-Backbone interact. energy: 0.183 local terms energy: -256.037549 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -69.131 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -962.166530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.166530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.766530 (E_RNA) where: Base-Base interactions energy: -585.334 where: short stacking energy: -254.947 Base-Backbone interact. energy: -0.229 local terms energy: -263.203141 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -70.418 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -825.619533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.619533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.419533 (E_RNA) where: Base-Base interactions energy: -468.309 where: short stacking energy: -209.725 Base-Backbone interact. energy: -0.579 local terms energy: -241.531412 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -782.562913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.562913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.962913 (E_RNA) where: Base-Base interactions energy: -434.630 where: short stacking energy: -184.164 Base-Backbone interact. energy: 1.346 local terms energy: -237.678559 where: bonds (distance) C4'-P energy: -58.417 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -700.636352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.636352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.236352 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -167.589 Base-Backbone interact. energy: -2.207 local terms energy: -188.965747 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -29.901 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -677.735622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.735622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.935622 (E_RNA) where: Base-Base interactions energy: -374.268 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.646 local terms energy: -193.022176 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1073.449821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.449821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.249821 (E_RNA) where: Base-Base interactions energy: -664.514 where: short stacking energy: -291.667 Base-Backbone interact. energy: -0.132 local terms energy: -293.604284 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -76.578 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1062.067217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.067217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.867217 (E_RNA) where: Base-Base interactions energy: -646.907 where: short stacking energy: -278.077 Base-Backbone interact. energy: -0.963 local terms energy: -298.997802 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -84.624 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1024.563199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.563199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.163199 (E_RNA) where: Base-Base interactions energy: -626.621 where: short stacking energy: -275.957 Base-Backbone interact. energy: 0.115 local terms energy: -284.656891 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -80.911 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -994.639501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.639501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.039501 (E_RNA) where: Base-Base interactions energy: -605.528 where: short stacking energy: -270.178 Base-Backbone interact. energy: -1.596 local terms energy: -275.915222 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -59.928 flat angles P-C4'-P energy: -40.320 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -948.131290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.131290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.931290 (E_RNA) where: Base-Base interactions energy: -561.047 where: short stacking energy: -245.628 Base-Backbone interact. energy: -0.768 local terms energy: -271.116052 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -69.923 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -926.004498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.004498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.604498 (E_RNA) where: Base-Base interactions energy: -549.582 where: short stacking energy: -237.685 Base-Backbone interact. energy: -1.434 local terms energy: -261.588764 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -70.785 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -818.720882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.720882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.120882 (E_RNA) where: Base-Base interactions energy: -475.480 where: short stacking energy: -184.948 Base-Backbone interact. energy: -2.250 local terms energy: -229.391537 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -60.525 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -776.494942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.494942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.094942 (E_RNA) where: Base-Base interactions energy: -439.599 where: short stacking energy: -203.061 Base-Backbone interact. energy: -1.082 local terms energy: -222.413661 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -715.233386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.233386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.833386 (E_RNA) where: Base-Base interactions energy: -376.488 where: short stacking energy: -159.122 Base-Backbone interact. energy: -1.160 local terms energy: -224.184822 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -680.250431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.250431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.650431 (E_RNA) where: Base-Base interactions energy: -371.373 where: short stacking energy: -152.125 Base-Backbone interact. energy: 0.655 local terms energy: -197.931712 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1079.089393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.089393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.489393 (E_RNA) where: Base-Base interactions energy: -656.309 where: short stacking energy: -292.966 Base-Backbone interact. energy: -0.214 local terms energy: -310.966451 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -64.689 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -88.170 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1065.653881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.653881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.253881 (E_RNA) where: Base-Base interactions energy: -663.654 where: short stacking energy: -289.739 Base-Backbone interact. energy: -1.654 local terms energy: -286.945707 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -60.018 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -85.768 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1017.022714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.022714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.622714 (E_RNA) where: Base-Base interactions energy: -623.551 where: short stacking energy: -279.582 Base-Backbone interact. energy: -0.578 local terms energy: -279.493873 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -61.948 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -89.187 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1017.011299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.011299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.811299 (E_RNA) where: Base-Base interactions energy: -620.945 where: short stacking energy: -263.213 Base-Backbone interact. energy: -1.826 local terms energy: -279.040422 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -80.581 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -939.329789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.329789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.529789 (E_RNA) where: Base-Base interactions energy: -565.038 where: short stacking energy: -252.108 Base-Backbone interact. energy: -0.356 local terms energy: -264.135592 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -67.304 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -922.439786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.439786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.239786 (E_RNA) where: Base-Base interactions energy: -561.076 where: short stacking energy: -237.152 Base-Backbone interact. energy: -1.465 local terms energy: -244.699449 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -767.015627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.015627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.415627 (E_RNA) where: Base-Base interactions energy: -440.212 where: short stacking energy: -200.489 Base-Backbone interact. energy: -0.175 local terms energy: -215.029138 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -753.240328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.240328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.040328 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -177.063 Base-Backbone interact. energy: -2.416 local terms energy: -213.789746 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -765.770336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.770336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.370336 (E_RNA) where: Base-Base interactions energy: -450.618 where: short stacking energy: -191.270 Base-Backbone interact. energy: -1.209 local terms energy: -200.542861 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -693.033833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.033833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.633833 (E_RNA) where: Base-Base interactions energy: -386.554 where: short stacking energy: -162.168 Base-Backbone interact. energy: 0.612 local terms energy: -193.691743 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1087.408300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.408300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.208300 (E_RNA) where: Base-Base interactions energy: -669.695 where: short stacking energy: -307.642 Base-Backbone interact. energy: -0.678 local terms energy: -301.836047 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -57.865 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -88.127 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1077.867708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.867708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.467708 (E_RNA) where: Base-Base interactions energy: -666.907 where: short stacking energy: -288.879 Base-Backbone interact. energy: -0.739 local terms energy: -296.821604 where: bonds (distance) C4'-P energy: -55.871 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -88.343 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1027.717739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.717739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.517739 (E_RNA) where: Base-Base interactions energy: -626.583 where: short stacking energy: -281.439 Base-Backbone interact. energy: 2.573 local terms energy: -288.507906 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -44.540 tors. eta vs tors. theta energy: -78.137 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1010.209222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.209222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.809222 (E_RNA) where: Base-Base interactions energy: -630.746 where: short stacking energy: -268.673 Base-Backbone interact. energy: -2.024 local terms energy: -264.039933 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -79.086 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -919.011041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.011041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.811041 (E_RNA) where: Base-Base interactions energy: -543.468 where: short stacking energy: -243.928 Base-Backbone interact. energy: -2.992 local terms energy: -257.351289 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -63.250 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -922.532114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.532114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.132114 (E_RNA) where: Base-Base interactions energy: -558.956 where: short stacking energy: -244.165 Base-Backbone interact. energy: -0.714 local terms energy: -249.461770 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -794.812326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.812326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.412326 (E_RNA) where: Base-Base interactions energy: -456.244 where: short stacking energy: -204.067 Base-Backbone interact. energy: -0.651 local terms energy: -224.517658 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -770.998333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.998333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.598333 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -194.653 Base-Backbone interact. energy: -1.879 local terms energy: -215.303790 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -727.176756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.176756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.576756 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -190.155 Base-Backbone interact. energy: -0.774 local terms energy: -214.226878 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -714.917810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.917810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.317810 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -182.345 Base-Backbone interact. energy: 2.210 local terms energy: -191.572637 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1078.817087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.817087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.617087 (E_RNA) where: Base-Base interactions energy: -682.948 where: short stacking energy: -283.771 Base-Backbone interact. energy: -1.534 local terms energy: -279.135257 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -58.597 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -80.164 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1051.242122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.242122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.042122 (E_RNA) where: Base-Base interactions energy: -647.610 where: short stacking energy: -282.659 Base-Backbone interact. energy: -0.985 local terms energy: -287.446574 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -59.704 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -43.410 tors. eta vs tors. theta energy: -81.534 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1019.807017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.807017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.407017 (E_RNA) where: Base-Base interactions energy: -628.511 where: short stacking energy: -268.301 Base-Backbone interact. energy: -0.640 local terms energy: -277.255923 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -73.430 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -993.629556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.629556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.429556 (E_RNA) where: Base-Base interactions energy: -587.910 where: short stacking energy: -254.611 Base-Backbone interact. energy: -1.253 local terms energy: -289.266632 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -84.201 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -958.963888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.963888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.963888 (E_RNA) where: Base-Base interactions energy: -579.358 where: short stacking energy: -250.731 Base-Backbone interact. energy: -0.132 local terms energy: -271.473882 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -56.887 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -75.934 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -897.718307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.718307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.118307 (E_RNA) where: Base-Base interactions energy: -548.067 where: short stacking energy: -234.699 Base-Backbone interact. energy: -1.470 local terms energy: -236.581451 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -63.179 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -803.588072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.588072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.988072 (E_RNA) where: Base-Base interactions energy: -454.431 where: short stacking energy: -209.182 Base-Backbone interact. energy: 1.308 local terms energy: -238.865136 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -54.735 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -794.581463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.581463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.181463 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -191.444 Base-Backbone interact. energy: 1.159 local terms energy: -239.873584 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -801.612831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.612831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.412831 (E_RNA) where: Base-Base interactions energy: -464.970 where: short stacking energy: -190.778 Base-Backbone interact. energy: 2.622 local terms energy: -224.064355 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -717.193284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.193284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.793284 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -178.076 Base-Backbone interact. energy: -1.884 local terms energy: -195.878831 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1079.565895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.565895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.365895 (E_RNA) where: Base-Base interactions energy: -662.044 where: short stacking energy: -289.583 Base-Backbone interact. energy: -1.150 local terms energy: -301.171461 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -60.225 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -83.934 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1054.933991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.933991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.733991 (E_RNA) where: Base-Base interactions energy: -626.209 where: short stacking energy: -279.153 Base-Backbone interact. energy: -0.220 local terms energy: -313.304803 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -64.333 flat angles C4'-P-C4' energy: -64.395 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -86.802 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1034.359505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.359505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.559505 (E_RNA) where: Base-Base interactions energy: -648.028 where: short stacking energy: -286.483 Base-Backbone interact. energy: -0.020 local terms energy: -276.512177 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -79.236 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1004.480243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.480243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.880243 (E_RNA) where: Base-Base interactions energy: -601.495 where: short stacking energy: -253.429 Base-Backbone interact. energy: -0.814 local terms energy: -290.571758 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -61.975 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -76.832 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -947.384141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.384141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.184141 (E_RNA) where: Base-Base interactions energy: -573.332 where: short stacking energy: -245.163 Base-Backbone interact. energy: -0.982 local terms energy: -257.869725 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -67.479 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -871.983548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.983548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.783548 (E_RNA) where: Base-Base interactions energy: -520.625 where: short stacking energy: -218.814 Base-Backbone interact. energy: 2.161 local terms energy: -238.319600 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -57.351 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -798.915336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.915336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.315336 (E_RNA) where: Base-Base interactions energy: -442.299 where: short stacking energy: -207.098 Base-Backbone interact. energy: -2.667 local terms energy: -242.349795 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -54.091 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -800.593219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.593219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.993219 (E_RNA) where: Base-Base interactions energy: -457.010 where: short stacking energy: -196.262 Base-Backbone interact. energy: 0.854 local terms energy: -232.837064 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -747.961878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.961878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.761878 (E_RNA) where: Base-Base interactions energy: -428.642 where: short stacking energy: -181.302 Base-Backbone interact. energy: -1.346 local terms energy: -202.773696 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -740.595507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.595507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.195507 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -174.794 Base-Backbone interact. energy: -0.511 local terms energy: -204.722913 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1093.414039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.414039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.214039 (E_RNA) where: Base-Base interactions energy: -672.548 where: short stacking energy: -290.863 Base-Backbone interact. energy: -1.247 local terms energy: -304.418659 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -68.447 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -88.191 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1059.400431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.400431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.000431 (E_RNA) where: Base-Base interactions energy: -646.052 where: short stacking energy: -279.519 Base-Backbone interact. energy: -0.132 local terms energy: -299.816308 where: bonds (distance) C4'-P energy: -60.114 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -85.333 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1029.617895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.617895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.017895 (E_RNA) where: Base-Base interactions energy: -636.526 where: short stacking energy: -273.580 Base-Backbone interact. energy: 0.963 local terms energy: -282.454589 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -86.333 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1007.530018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.530018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.130018 (E_RNA) where: Base-Base interactions energy: -610.608 where: short stacking energy: -266.575 Base-Backbone interact. energy: -0.949 local terms energy: -282.572634 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -47.493 tors. eta vs tors. theta energy: -78.736 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -959.708510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.708510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.908510 (E_RNA) where: Base-Base interactions energy: -581.252 where: short stacking energy: -243.333 Base-Backbone interact. energy: -0.649 local terms energy: -268.007908 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -77.240 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -882.638119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.638119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.838119 (E_RNA) where: Base-Base interactions energy: -529.819 where: short stacking energy: -255.032 Base-Backbone interact. energy: -0.113 local terms energy: -242.906474 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -66.936 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -798.597409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.597409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.997409 (E_RNA) where: Base-Base interactions energy: -463.098 where: short stacking energy: -212.273 Base-Backbone interact. energy: -0.164 local terms energy: -223.735533 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -794.432476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.432476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.032476 (E_RNA) where: Base-Base interactions energy: -458.102 where: short stacking energy: -205.143 Base-Backbone interact. energy: -0.032 local terms energy: -222.898875 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -55.404 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -785.918146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.918146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.518146 (E_RNA) where: Base-Base interactions energy: -458.125 where: short stacking energy: -202.284 Base-Backbone interact. energy: -1.896 local terms energy: -212.497141 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -727.913306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.913306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.913306 (E_RNA) where: Base-Base interactions energy: -404.707 where: short stacking energy: -156.517 Base-Backbone interact. energy: -1.383 local terms energy: -213.823012 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1082.658889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.658889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.258889 (E_RNA) where: Base-Base interactions energy: -666.276 where: short stacking energy: -292.280 Base-Backbone interact. energy: -0.693 local terms energy: -302.290702 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -65.503 flat angles P-C4'-P energy: -46.326 tors. eta vs tors. theta energy: -85.333 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1056.151242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.151242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.951242 (E_RNA) where: Base-Base interactions energy: -635.001 where: short stacking energy: -282.772 Base-Backbone interact. energy: 0.049 local terms energy: -305.999290 where: bonds (distance) C4'-P energy: -58.520 bonds (distance) P-C4' energy: -66.926 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -79.886 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1030.819480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.819480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.419480 (E_RNA) where: Base-Base interactions energy: -636.127 where: short stacking energy: -274.047 Base-Backbone interact. energy: -1.530 local terms energy: -279.761873 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -62.400 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -83.552 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1004.627629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.627629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.427629 (E_RNA) where: Base-Base interactions energy: -595.391 where: short stacking energy: -263.621 Base-Backbone interact. energy: -1.942 local terms energy: -292.094584 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -44.487 tors. eta vs tors. theta energy: -74.995 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -951.903940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.903940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.703940 (E_RNA) where: Base-Base interactions energy: -585.387 where: short stacking energy: -236.722 Base-Backbone interact. energy: -1.746 local terms energy: -249.570618 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -71.323 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -883.726668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.726668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.326668 (E_RNA) where: Base-Base interactions energy: -534.404 where: short stacking energy: -242.425 Base-Backbone interact. energy: 0.807 local terms energy: -236.729842 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -69.694 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -776.947012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.947012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.547012 (E_RNA) where: Base-Base interactions energy: -437.998 where: short stacking energy: -185.368 Base-Backbone interact. energy: -1.309 local terms energy: -224.240115 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -790.325562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.325562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.925562 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -201.466 Base-Backbone interact. energy: -0.759 local terms energy: -246.255761 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -56.428 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -61.670 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -801.672526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.672526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.272526 (E_RNA) where: Base-Base interactions energy: -460.710 where: short stacking energy: -199.013 Base-Backbone interact. energy: -1.046 local terms energy: -235.516906 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -697.959050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.959050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.159050 (E_RNA) where: Base-Base interactions energy: -391.623 where: short stacking energy: -179.853 Base-Backbone interact. energy: -1.429 local terms energy: -195.107517 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -52.304 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1077.849902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.849902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.649902 (E_RNA) where: Base-Base interactions energy: -671.641 where: short stacking energy: -289.899 Base-Backbone interact. energy: -0.015 local terms energy: -290.994521 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -89.573 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1048.949125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.949125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.349125 (E_RNA) where: Base-Base interactions energy: -633.158 where: short stacking energy: -273.736 Base-Backbone interact. energy: -0.596 local terms energy: -303.595760 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -62.802 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -82.673 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1019.097953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.097953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.897953 (E_RNA) where: Base-Base interactions energy: -606.040 where: short stacking energy: -269.366 Base-Backbone interact. energy: -1.178 local terms energy: -296.679634 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -60.515 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -47.776 tors. eta vs tors. theta energy: -77.690 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1010.409758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.409758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.009758 (E_RNA) where: Base-Base interactions energy: -637.424 where: short stacking energy: -266.615 Base-Backbone interact. energy: 2.012 local terms energy: -261.598482 where: bonds (distance) C4'-P energy: -54.601 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -77.236 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -978.681847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.681847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.081847 (E_RNA) where: Base-Base interactions energy: -605.052 where: short stacking energy: -263.436 Base-Backbone interact. energy: -0.236 local terms energy: -261.793470 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -71.145 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -884.524396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.524396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.324396 (E_RNA) where: Base-Base interactions energy: -515.583 where: short stacking energy: -223.986 Base-Backbone interact. energy: -0.460 local terms energy: -253.282058 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -67.182 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -806.959914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.959914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.759914 (E_RNA) where: Base-Base interactions energy: -471.146 where: short stacking energy: -206.025 Base-Backbone interact. energy: -0.210 local terms energy: -220.403953 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -737.670541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.670541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.270541 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -183.275 Base-Backbone interact. energy: -1.741 local terms energy: -210.104416 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -712.677979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.677979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.877979 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -176.702 Base-Backbone interact. energy: -1.571 local terms energy: -193.342045 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -772.435779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.435779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.835779 (E_RNA) where: Base-Base interactions energy: -466.322 where: short stacking energy: -206.239 Base-Backbone interact. energy: -1.320 local terms energy: -193.193873 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1050.888391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.888391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.288391 (E_RNA) where: Base-Base interactions energy: -663.521 where: short stacking energy: -284.500 Base-Backbone interact. energy: -1.660 local terms energy: -274.107807 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -60.014 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -79.725 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1059.277376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.277376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.877376 (E_RNA) where: Base-Base interactions energy: -642.332 where: short stacking energy: -273.345 Base-Backbone interact. energy: 0.447 local terms energy: -303.992447 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -64.584 flat angles P-C4'-P energy: -48.464 tors. eta vs tors. theta energy: -81.518 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1019.590447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.590447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.390447 (E_RNA) where: Base-Base interactions energy: -630.500 where: short stacking energy: -258.087 Base-Backbone interact. energy: -1.111 local terms energy: -272.779375 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -56.985 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -73.994 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -997.424222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.424222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.024222 (E_RNA) where: Base-Base interactions energy: -610.005 where: short stacking energy: -269.749 Base-Backbone interact. energy: -0.800 local terms energy: -273.219978 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -80.428 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -981.293565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.293565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.893565 (E_RNA) where: Base-Base interactions energy: -600.454 where: short stacking energy: -256.114 Base-Backbone interact. energy: 1.281 local terms energy: -268.720382 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -49.227 flat angles C4'-P-C4' energy: -62.477 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -69.379 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -868.675215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.675215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.275215 (E_RNA) where: Base-Base interactions energy: -506.509 where: short stacking energy: -231.169 Base-Backbone interact. energy: -1.221 local terms energy: -247.545022 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -63.584 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -812.766079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.766079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.166079 (E_RNA) where: Base-Base interactions energy: -456.489 where: short stacking energy: -212.226 Base-Backbone interact. energy: -0.555 local terms energy: -244.122467 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -706.551044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.551044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.351044 (E_RNA) where: Base-Base interactions energy: -394.700 where: short stacking energy: -191.316 Base-Backbone interact. energy: 0.393 local terms energy: -197.044003 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -733.920263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.920263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.320263 (E_RNA) where: Base-Base interactions energy: -404.232 where: short stacking energy: -179.974 Base-Backbone interact. energy: -0.078 local terms energy: -218.010577 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -716.213548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.213548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.613548 (E_RNA) where: Base-Base interactions energy: -409.474 where: short stacking energy: -162.782 Base-Backbone interact. energy: 3.019 local terms energy: -198.159384 where: bonds (distance) C4'-P energy: -49.365 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -52.510 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1071.423026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.423026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.223026 (E_RNA) where: Base-Base interactions energy: -670.264 where: short stacking energy: -290.952 Base-Backbone interact. energy: -0.725 local terms energy: -285.234075 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -60.970 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -82.682 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1064.618527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.618527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.418527 (E_RNA) where: Base-Base interactions energy: -660.686 where: short stacking energy: -282.181 Base-Backbone interact. energy: 0.515 local terms energy: -289.247601 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -87.215 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1036.393038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.393038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.193038 (E_RNA) where: Base-Base interactions energy: -618.123 where: short stacking energy: -257.727 Base-Backbone interact. energy: -2.255 local terms energy: -300.815204 where: bonds (distance) C4'-P energy: -53.510 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -84.804 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -994.392957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.392957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.792957 (E_RNA) where: Base-Base interactions energy: -606.095 where: short stacking energy: -262.011 Base-Backbone interact. energy: -1.613 local terms energy: -275.084896 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -76.645 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -932.380032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.380032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.980032 (E_RNA) where: Base-Base interactions energy: -557.505 where: short stacking energy: -244.470 Base-Backbone interact. energy: 0.298 local terms energy: -261.773758 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -64.572 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -883.813977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.813977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.413977 (E_RNA) where: Base-Base interactions energy: -527.292 where: short stacking energy: -209.135 Base-Backbone interact. energy: -0.255 local terms energy: -242.867285 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -849.975542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.975542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.575542 (E_RNA) where: Base-Base interactions energy: -481.610 where: short stacking energy: -219.907 Base-Backbone interact. energy: -1.392 local terms energy: -253.573966 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -737.522165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.522165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.322165 (E_RNA) where: Base-Base interactions energy: -417.651 where: short stacking energy: -199.186 Base-Backbone interact. energy: 6.029 local terms energy: -210.700034 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -52.299 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -727.034930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.034930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.634930 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -180.010 Base-Backbone interact. energy: -1.053 local terms energy: -202.961744 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -689.180003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.180003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580003 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.331 local terms energy: -187.965508 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1062.270543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.270543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.070543 (E_RNA) where: Base-Base interactions energy: -645.246 where: short stacking energy: -283.894 Base-Backbone interact. energy: -1.162 local terms energy: -300.662489 where: bonds (distance) C4'-P energy: -60.942 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -67.650 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -83.232 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1068.520503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.520503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.320503 (E_RNA) where: Base-Base interactions energy: -639.811 where: short stacking energy: -264.207 Base-Backbone interact. energy: -2.167 local terms energy: -311.342656 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -65.088 flat angles P-C4'-P energy: -46.290 tors. eta vs tors. theta energy: -85.762 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1039.120354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.120354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.920354 (E_RNA) where: Base-Base interactions energy: -639.118 where: short stacking energy: -281.872 Base-Backbone interact. energy: -1.142 local terms energy: -283.660950 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -85.062 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1002.814604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.814604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.614604 (E_RNA) where: Base-Base interactions energy: -624.583 where: short stacking energy: -244.775 Base-Backbone interact. energy: -1.300 local terms energy: -261.731136 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -79.665 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -929.002242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.002242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.202242 (E_RNA) where: Base-Base interactions energy: -559.104 where: short stacking energy: -243.656 Base-Backbone interact. energy: -0.571 local terms energy: -259.527007 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -62.674 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -67.223 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -879.371237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.371237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.971237 (E_RNA) where: Base-Base interactions energy: -515.710 where: short stacking energy: -227.753 Base-Backbone interact. energy: -0.410 local terms energy: -249.851166 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -67.456 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -878.501913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.501913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.901913 (E_RNA) where: Base-Base interactions energy: -527.769 where: short stacking energy: -238.856 Base-Backbone interact. energy: 1.457 local terms energy: -240.589985 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -736.626449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.626449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.226449 (E_RNA) where: Base-Base interactions energy: -413.695 where: short stacking energy: -178.367 Base-Backbone interact. energy: 0.459 local terms energy: -209.990668 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -708.828345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.828345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.228345 (E_RNA) where: Base-Base interactions energy: -384.349 where: short stacking energy: -176.626 Base-Backbone interact. energy: -1.214 local terms energy: -211.665347 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -694.868218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.868218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.268218 (E_RNA) where: Base-Base interactions energy: -372.106 where: short stacking energy: -167.805 Base-Backbone interact. energy: 4.886 local terms energy: -216.048244 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1081.301605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.301605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.901605 (E_RNA) where: Base-Base interactions energy: -651.627 where: short stacking energy: -289.839 Base-Backbone interact. energy: -1.202 local terms energy: -315.073225 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -62.168 flat angles C4'-P-C4' energy: -65.606 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -85.751 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1064.572344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.572344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.372344 (E_RNA) where: Base-Base interactions energy: -653.061 where: short stacking energy: -290.964 Base-Backbone interact. energy: -0.858 local terms energy: -295.453132 where: bonds (distance) C4'-P energy: -56.061 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -62.446 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -87.921 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1023.082119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.082119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.882119 (E_RNA) where: Base-Base interactions energy: -620.077 where: short stacking energy: -256.520 Base-Backbone interact. energy: 0.384 local terms energy: -288.189828 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -66.690 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -74.090 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1017.576855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.576855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.376855 (E_RNA) where: Base-Base interactions energy: -622.087 where: short stacking energy: -269.599 Base-Backbone interact. energy: -0.245 local terms energy: -280.044064 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -80.305 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -955.986904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.986904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.386904 (E_RNA) where: Base-Base interactions energy: -571.792 where: short stacking energy: -257.476 Base-Backbone interact. energy: -0.627 local terms energy: -271.967359 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -59.311 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -81.578 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -863.262377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.262377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.862377 (E_RNA) where: Base-Base interactions energy: -498.854 where: short stacking energy: -240.958 Base-Backbone interact. energy: -0.161 local terms energy: -250.847717 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -855.724594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.724594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.924594 (E_RNA) where: Base-Base interactions energy: -492.429 where: short stacking energy: -209.570 Base-Backbone interact. energy: -1.209 local terms energy: -252.286582 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -59.417 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -772.896562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.896562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.096562 (E_RNA) where: Base-Base interactions energy: -443.790 where: short stacking energy: -197.785 Base-Backbone interact. energy: -0.594 local terms energy: -218.712258 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -707.936160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.936160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.336160 (E_RNA) where: Base-Base interactions energy: -394.639 where: short stacking energy: -175.976 Base-Backbone interact. energy: -1.558 local terms energy: -200.139135 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -673.458010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.458010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.858010 (E_RNA) where: Base-Base interactions energy: -364.228 where: short stacking energy: -154.918 Base-Backbone interact. energy: 0.550 local terms energy: -198.180043 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1062.567943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.567943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.367943 (E_RNA) where: Base-Base interactions energy: -638.267 where: short stacking energy: -287.777 Base-Backbone interact. energy: -2.648 local terms energy: -306.452899 where: bonds (distance) C4'-P energy: -62.681 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -61.736 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -84.683 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1035.452213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.452213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.052213 (E_RNA) where: Base-Base interactions energy: -637.442 where: short stacking energy: -280.409 Base-Backbone interact. energy: -1.106 local terms energy: -283.504540 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -48.033 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -81.596 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1028.609239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.609239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.409239 (E_RNA) where: Base-Base interactions energy: -640.530 where: short stacking energy: -275.574 Base-Backbone interact. energy: -0.309 local terms energy: -272.570498 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -71.450 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -982.870464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.870464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.670464 (E_RNA) where: Base-Base interactions energy: -596.283 where: short stacking energy: -270.991 Base-Backbone interact. energy: -0.336 local terms energy: -271.051838 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -63.521 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -80.044 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1007.612682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.612682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.212682 (E_RNA) where: Base-Base interactions energy: -624.170 where: short stacking energy: -269.192 Base-Backbone interact. energy: 0.948 local terms energy: -270.991344 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -65.223 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -73.119 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -915.246818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.246818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.846818 (E_RNA) where: Base-Base interactions energy: -535.237 where: short stacking energy: -216.206 Base-Backbone interact. energy: -1.395 local terms energy: -265.214620 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -64.649 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -857.737134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.737134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.337134 (E_RNA) where: Base-Base interactions energy: -485.560 where: short stacking energy: -218.252 Base-Backbone interact. energy: 0.085 local terms energy: -258.862114 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -38.890 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -808.847132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.847132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.047132 (E_RNA) where: Base-Base interactions energy: -471.634 where: short stacking energy: -221.420 Base-Backbone interact. energy: 2.225 local terms energy: -229.638878 where: bonds (distance) C4'-P energy: -46.442 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -54.328 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -735.722696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.722696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.322696 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -177.943 Base-Backbone interact. energy: -0.664 local terms energy: -205.726976 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -660.035686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.035686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.635686 (E_RNA) where: Base-Base interactions energy: -333.481 where: short stacking energy: -147.569 Base-Backbone interact. energy: -1.209 local terms energy: -211.944975 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1073.003950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.003950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.803950 (E_RNA) where: Base-Base interactions energy: -657.032 where: short stacking energy: -294.618 Base-Backbone interact. energy: -1.047 local terms energy: -299.725194 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -83.595 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1046.319722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.319722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.119722 (E_RNA) where: Base-Base interactions energy: -638.061 where: short stacking energy: -281.330 Base-Backbone interact. energy: -0.042 local terms energy: -293.017120 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -66.766 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -85.091 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1025.312003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.312003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.112003 (E_RNA) where: Base-Base interactions energy: -635.068 where: short stacking energy: -268.679 Base-Backbone interact. energy: -0.903 local terms energy: -274.141200 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -61.801 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -79.014 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -967.134989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.134989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.734989 (E_RNA) where: Base-Base interactions energy: -592.226 where: short stacking energy: -240.017 Base-Backbone interact. energy: -0.465 local terms energy: -261.043406 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -75.060 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1000.991747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.991747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.591747 (E_RNA) where: Base-Base interactions energy: -615.401 where: short stacking energy: -259.868 Base-Backbone interact. energy: -0.241 local terms energy: -271.949350 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -917.831467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.831467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.631467 (E_RNA) where: Base-Base interactions energy: -560.770 where: short stacking energy: -246.970 Base-Backbone interact. energy: -0.249 local terms energy: -241.612818 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -74.126 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -842.952797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.952797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.352797 (E_RNA) where: Base-Base interactions energy: -475.138 where: short stacking energy: -219.498 Base-Backbone interact. energy: 1.554 local terms energy: -257.768306 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -66.044 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -815.550402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.550402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.350402 (E_RNA) where: Base-Base interactions energy: -446.845 where: short stacking energy: -199.514 Base-Backbone interact. energy: 1.800 local terms energy: -255.305662 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -55.385 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -694.924583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.924583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.524583 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.167 local terms energy: -205.787840 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -678.617172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.617172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.417172 (E_RNA) where: Base-Base interactions energy: -366.299 where: short stacking energy: -161.980 Base-Backbone interact. energy: -1.514 local terms energy: -195.604327 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1091.697850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.697850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.497850 (E_RNA) where: Base-Base interactions energy: -667.768 where: short stacking energy: -294.955 Base-Backbone interact. energy: -1.045 local terms energy: -307.684499 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -88.621 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1035.551127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.551127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.151127 (E_RNA) where: Base-Base interactions energy: -630.492 where: short stacking energy: -269.571 Base-Backbone interact. energy: -0.853 local terms energy: -290.805521 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -82.082 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1033.346908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.346908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.946908 (E_RNA) where: Base-Base interactions energy: -635.779 where: short stacking energy: -284.252 Base-Backbone interact. energy: 1.485 local terms energy: -285.653304 where: bonds (distance) C4'-P energy: -55.324 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -58.567 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -84.437 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1008.936710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.936710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.536710 (E_RNA) where: Base-Base interactions energy: -620.086 where: short stacking energy: -262.665 Base-Backbone interact. energy: -0.846 local terms energy: -274.604740 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -62.963 flat angles P-C4'-P energy: -39.406 tors. eta vs tors. theta energy: -80.781 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -973.205697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.205697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.605697 (E_RNA) where: Base-Base interactions energy: -602.105 where: short stacking energy: -259.765 Base-Backbone interact. energy: -0.714 local terms energy: -258.786271 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -73.919 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -924.429695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.429695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.229695 (E_RNA) where: Base-Base interactions energy: -547.263 where: short stacking energy: -239.393 Base-Backbone interact. energy: 0.079 local terms energy: -262.045981 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -819.361240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.361240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.361240 (E_RNA) where: Base-Base interactions energy: -475.430 where: short stacking energy: -199.867 Base-Backbone interact. energy: -0.149 local terms energy: -235.781779 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -58.947 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -774.818491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.818491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.818491 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -191.703 Base-Backbone interact. energy: 0.065 local terms energy: -229.958823 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -57.833 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -701.965094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.965094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.965094 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -160.831 Base-Backbone interact. energy: -1.872 local terms energy: -201.691066 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -676.160806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.160806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.760806 (E_RNA) where: Base-Base interactions energy: -370.013 where: short stacking energy: -148.042 Base-Backbone interact. energy: -1.265 local terms energy: -191.482260 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1065.417366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.417366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.017366 (E_RNA) where: Base-Base interactions energy: -660.290 where: short stacking energy: -285.481 Base-Backbone interact. energy: -1.208 local terms energy: -290.518830 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -79.024 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1082.290859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.290859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.690859 (E_RNA) where: Base-Base interactions energy: -656.972 where: short stacking energy: -289.368 Base-Backbone interact. energy: -1.036 local terms energy: -312.683273 where: bonds (distance) C4'-P energy: -51.929 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -67.659 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -89.473 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1028.614822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.614822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.214822 (E_RNA) where: Base-Base interactions energy: -625.651 where: short stacking energy: -258.946 Base-Backbone interact. energy: -0.401 local terms energy: -289.162842 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -68.645 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -78.884 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1031.119949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.119949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.919949 (E_RNA) where: Base-Base interactions energy: -633.396 where: short stacking energy: -265.136 Base-Backbone interact. energy: -0.399 local terms energy: -282.124778 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -76.443 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -981.513708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.513708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.113708 (E_RNA) where: Base-Base interactions energy: -601.784 where: short stacking energy: -259.843 Base-Backbone interact. energy: -0.086 local terms energy: -266.243781 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -66.459 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -76.387 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -935.814695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.814695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.414695 (E_RNA) where: Base-Base interactions energy: -567.762 where: short stacking energy: -248.865 Base-Backbone interact. energy: 0.130 local terms energy: -254.782540 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -61.202 flat angles C4'-P-C4' energy: -52.800 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -818.382964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.382964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.782964 (E_RNA) where: Base-Base interactions energy: -458.913 where: short stacking energy: -213.765 Base-Backbone interact. energy: -1.080 local terms energy: -246.790310 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -773.529870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.529870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.129870 (E_RNA) where: Base-Base interactions energy: -433.240 where: short stacking energy: -177.503 Base-Backbone interact. energy: -0.455 local terms energy: -226.435304 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -709.191133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.191133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791133 (E_RNA) where: Base-Base interactions energy: -399.905 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.808 local terms energy: -195.077805 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -668.767975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.767975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.367975 (E_RNA) where: Base-Base interactions energy: -358.821 where: short stacking energy: -143.547 Base-Backbone interact. energy: -1.697 local terms energy: -194.849971 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1058.651968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.651968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.251968 (E_RNA) where: Base-Base interactions energy: -647.000 where: short stacking energy: -277.135 Base-Backbone interact. energy: -1.962 local terms energy: -296.290069 where: bonds (distance) C4'-P energy: -58.987 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -75.595 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1053.391792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.391792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.191792 (E_RNA) where: Base-Base interactions energy: -645.382 where: short stacking energy: -281.916 Base-Backbone interact. energy: -1.313 local terms energy: -291.496781 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -79.351 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1054.039319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.039319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.839319 (E_RNA) where: Base-Base interactions energy: -635.489 where: short stacking energy: -276.445 Base-Backbone interact. energy: -1.397 local terms energy: -301.952655 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -56.722 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -47.043 tors. eta vs tors. theta energy: -87.416 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1023.019040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.019040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.419040 (E_RNA) where: Base-Base interactions energy: -636.650 where: short stacking energy: -260.714 Base-Backbone interact. energy: -0.900 local terms energy: -273.868416 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -80.927 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -965.978249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.978249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.778249 (E_RNA) where: Base-Base interactions energy: -569.737 where: short stacking energy: -253.819 Base-Backbone interact. energy: -0.074 local terms energy: -280.967834 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -62.366 flat angles P-C4'-P energy: -39.130 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -937.652403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.652403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.252403 (E_RNA) where: Base-Base interactions energy: -554.519 where: short stacking energy: -258.115 Base-Backbone interact. energy: 0.693 local terms energy: -270.426774 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -50.351 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -79.774 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -806.222043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.222043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.622043 (E_RNA) where: Base-Base interactions energy: -440.063 where: short stacking energy: -202.983 Base-Backbone interact. energy: -1.201 local terms energy: -253.358159 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -56.620 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -58.999 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -763.954239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.954239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.554239 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -201.772 Base-Backbone interact. energy: 0.743 local terms energy: -230.397228 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -770.510495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.510495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.110495 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -187.477 Base-Backbone interact. energy: 1.004 local terms energy: -224.347522 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -55.995 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -732.016595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.016595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.416595 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -184.789 Base-Backbone interact. energy: -0.016 local terms energy: -221.780396 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1066.480901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.480901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.280901 (E_RNA) where: Base-Base interactions energy: -659.866 where: short stacking energy: -284.773 Base-Backbone interact. energy: -1.229 local terms energy: -290.185951 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -66.827 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -79.873 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1065.836092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.836092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.636092 (E_RNA) where: Base-Base interactions energy: -649.778 where: short stacking energy: -292.945 Base-Backbone interact. energy: -0.662 local terms energy: -300.195688 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -55.422 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -42.096 tors. eta vs tors. theta energy: -84.076 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1033.461374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.461374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.061374 (E_RNA) where: Base-Base interactions energy: -623.258 where: short stacking energy: -264.447 Base-Backbone interact. energy: -0.996 local terms energy: -295.807245 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -60.922 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -86.814 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1020.088291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.088291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.888291 (E_RNA) where: Base-Base interactions energy: -620.139 where: short stacking energy: -277.793 Base-Backbone interact. energy: -0.707 local terms energy: -284.042224 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -64.262 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -87.828 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -957.996005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.996005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.796005 (E_RNA) where: Base-Base interactions energy: -579.916 where: short stacking energy: -263.646 Base-Backbone interact. energy: -0.442 local terms energy: -262.437940 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -60.373 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -77.323 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -932.484221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.484221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.084221 (E_RNA) where: Base-Base interactions energy: -565.001 where: short stacking energy: -233.033 Base-Backbone interact. energy: 0.578 local terms energy: -254.661384 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -67.956 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -809.960990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.960990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.360990 (E_RNA) where: Base-Base interactions energy: -442.833 where: short stacking energy: -214.452 Base-Backbone interact. energy: -0.912 local terms energy: -254.615623 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -58.159 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -765.447225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.447225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.247225 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -195.176 Base-Backbone interact. energy: -0.578 local terms energy: -214.976548 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -746.761596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.761596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.561596 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.706 local terms energy: -235.251617 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -707.184205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.184205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.784205 (E_RNA) where: Base-Base interactions energy: -389.012 where: short stacking energy: -164.263 Base-Backbone interact. energy: 0.335 local terms energy: -205.106742 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1060.673874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.673874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.473874 (E_RNA) where: Base-Base interactions energy: -648.092 where: short stacking energy: -267.248 Base-Backbone interact. energy: -1.505 local terms energy: -295.877231 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -66.594 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -79.429 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1055.248365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.248365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.048365 (E_RNA) where: Base-Base interactions energy: -647.138 where: short stacking energy: -269.384 Base-Backbone interact. energy: 1.842 local terms energy: -294.753013 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -63.856 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -78.260 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1029.972465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.972465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.772465 (E_RNA) where: Base-Base interactions energy: -631.066 where: short stacking energy: -276.237 Base-Backbone interact. energy: -0.361 local terms energy: -283.345371 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -66.481 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -82.372 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1025.661572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.661572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.261572 (E_RNA) where: Base-Base interactions energy: -622.412 where: short stacking energy: -285.467 Base-Backbone interact. energy: -1.261 local terms energy: -288.589255 where: bonds (distance) C4'-P energy: -56.743 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -87.768 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -982.655749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.655749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.455749 (E_RNA) where: Base-Base interactions energy: -593.752 where: short stacking energy: -257.220 Base-Backbone interact. energy: 1.056 local terms energy: -274.759316 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -73.175 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -910.989287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.989287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.389287 (E_RNA) where: Base-Base interactions energy: -544.272 where: short stacking energy: -235.978 Base-Backbone interact. energy: -0.448 local terms energy: -254.668750 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -72.131 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -791.548149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.548149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.148149 (E_RNA) where: Base-Base interactions energy: -442.086 where: short stacking energy: -208.971 Base-Backbone interact. energy: -0.909 local terms energy: -235.153324 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -56.339 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -56.724 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -774.221962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.221962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.821962 (E_RNA) where: Base-Base interactions energy: -442.334 where: short stacking energy: -201.896 Base-Backbone interact. energy: -0.089 local terms energy: -218.398724 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -730.229581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.229581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.629581 (E_RNA) where: Base-Base interactions energy: -407.876 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.709 local terms energy: -210.044469 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -737.998092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.998092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.398092 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -179.943 Base-Backbone interact. energy: 0.079 local terms energy: -229.703832 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1078.422678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.422678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.222678 (E_RNA) where: Base-Base interactions energy: -663.278 where: short stacking energy: -278.633 Base-Backbone interact. energy: -1.277 local terms energy: -298.667446 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -86.707 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1028.705537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.705537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.305537 (E_RNA) where: Base-Base interactions energy: -620.217 where: short stacking energy: -258.273 Base-Backbone interact. energy: -2.072 local terms energy: -293.016227 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -67.602 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -81.351 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1043.827243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.827243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.627243 (E_RNA) where: Base-Base interactions energy: -624.430 where: short stacking energy: -279.342 Base-Backbone interact. energy: -2.576 local terms energy: -301.621434 where: bonds (distance) C4'-P energy: -56.703 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -60.974 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -84.571 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1022.711242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.711242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.311242 (E_RNA) where: Base-Base interactions energy: -627.514 where: short stacking energy: -271.615 Base-Backbone interact. energy: 0.453 local terms energy: -282.250161 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -75.515 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -971.249353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.249353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.249353 (E_RNA) where: Base-Base interactions energy: -582.731 where: short stacking energy: -242.984 Base-Backbone interact. energy: 1.155 local terms energy: -281.673313 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -57.060 flat angles C4'-P-C4' energy: -60.909 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -76.277 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -921.981719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.981719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.781719 (E_RNA) where: Base-Base interactions energy: -543.107 where: short stacking energy: -250.571 Base-Backbone interact. energy: 0.423 local terms energy: -264.098580 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -61.603 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -72.555 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -807.648590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.648590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.248590 (E_RNA) where: Base-Base interactions energy: -462.413 where: short stacking energy: -226.080 Base-Backbone interact. energy: -1.527 local terms energy: -230.308449 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -54.203 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -764.579776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.579776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.979776 (E_RNA) where: Base-Base interactions energy: -443.039 where: short stacking energy: -196.430 Base-Backbone interact. energy: -1.122 local terms energy: -208.818171 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -750.224155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.224155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.224155 (E_RNA) where: Base-Base interactions energy: -444.573 where: short stacking energy: -194.034 Base-Backbone interact. energy: 1.879 local terms energy: -199.530075 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -707.973181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.973181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.773181 (E_RNA) where: Base-Base interactions energy: -408.752 where: short stacking energy: -178.784 Base-Backbone interact. energy: -1.833 local terms energy: -182.188001 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1096.368439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.368439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.168439 (E_RNA) where: Base-Base interactions energy: -683.129 where: short stacking energy: -288.006 Base-Backbone interact. energy: -0.041 local terms energy: -297.998891 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -58.082 flat angles C4'-P-C4' energy: -59.593 flat angles P-C4'-P energy: -47.151 tors. eta vs tors. theta energy: -84.211 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1071.027302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.027302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.627302 (E_RNA) where: Base-Base interactions energy: -671.653 where: short stacking energy: -280.236 Base-Backbone interact. energy: -0.633 local terms energy: -285.342000 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -78.009 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1025.532041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.532041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.132041 (E_RNA) where: Base-Base interactions energy: -632.044 where: short stacking energy: -274.961 Base-Backbone interact. energy: -3.102 local terms energy: -276.986032 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -64.291 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -79.574 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1010.190848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.190848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.990848 (E_RNA) where: Base-Base interactions energy: -609.630 where: short stacking energy: -263.717 Base-Backbone interact. energy: -0.912 local terms energy: -284.449023 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -58.503 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -77.429 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -999.014492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.014492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.814492 (E_RNA) where: Base-Base interactions energy: -591.282 where: short stacking energy: -250.861 Base-Backbone interact. energy: -1.257 local terms energy: -291.275616 where: bonds (distance) C4'-P energy: -59.608 bonds (distance) P-C4' energy: -54.809 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -78.745 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -922.367096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.367096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.767096 (E_RNA) where: Base-Base interactions energy: -543.414 where: short stacking energy: -245.548 Base-Backbone interact. energy: -1.319 local terms energy: -266.033969 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -68.549 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -786.916409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.916409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.316409 (E_RNA) where: Base-Base interactions energy: -443.513 where: short stacking energy: -200.853 Base-Backbone interact. energy: 0.780 local terms energy: -232.583541 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -797.866423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.866423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.666423 (E_RNA) where: Base-Base interactions energy: -453.136 where: short stacking energy: -199.812 Base-Backbone interact. energy: -0.721 local terms energy: -228.809508 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -61.124 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -742.506435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.506435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.106435 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -180.377 Base-Backbone interact. energy: -3.006 local terms energy: -218.141759 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -676.474498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.474498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.874498 (E_RNA) where: Base-Base interactions energy: -375.281 where: short stacking energy: -157.156 Base-Backbone interact. energy: -1.213 local terms energy: -188.380582 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1095.013348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.013348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.813348 (E_RNA) where: Base-Base interactions energy: -677.466 where: short stacking energy: -288.685 Base-Backbone interact. energy: -0.375 local terms energy: -301.972044 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -56.821 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -87.868 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1064.401495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.401495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.001495 (E_RNA) where: Base-Base interactions energy: -656.064 where: short stacking energy: -290.668 Base-Backbone interact. energy: -0.228 local terms energy: -294.709364 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -60.116 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -82.323 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1009.199180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.199180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.999180 (E_RNA) where: Base-Base interactions energy: -616.653 where: short stacking energy: -267.980 Base-Backbone interact. energy: -1.410 local terms energy: -275.936131 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -57.304 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -75.543 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -975.840071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.840071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.440071 (E_RNA) where: Base-Base interactions energy: -602.384 where: short stacking energy: -256.852 Base-Backbone interact. energy: -2.104 local terms energy: -257.951991 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -72.078 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1011.083617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.083617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.483617 (E_RNA) where: Base-Base interactions energy: -621.294 where: short stacking energy: -270.640 Base-Backbone interact. energy: -0.420 local terms energy: -277.769400 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -55.793 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -83.882 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -909.069852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.069852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.869852 (E_RNA) where: Base-Base interactions energy: -552.973 where: short stacking energy: -226.940 Base-Backbone interact. energy: -0.472 local terms energy: -240.424987 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -62.426 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -802.996410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.996410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.596410 (E_RNA) where: Base-Base interactions energy: -458.710 where: short stacking energy: -208.740 Base-Backbone interact. energy: 3.788 local terms energy: -234.674133 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -62.754 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -768.874416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.874416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.074416 (E_RNA) where: Base-Base interactions energy: -439.287 where: short stacking energy: -197.745 Base-Backbone interact. energy: -0.749 local terms energy: -219.037886 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -754.379474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.379474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.779474 (E_RNA) where: Base-Base interactions energy: -446.701 where: short stacking energy: -183.191 Base-Backbone interact. energy: 1.426 local terms energy: -197.504415 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -42.981 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -676.858656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.858656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.458656 (E_RNA) where: Base-Base interactions energy: -374.253 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.253 local terms energy: -188.952354 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1087.955670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.955670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.355670 (E_RNA) where: Base-Base interactions energy: -672.782 where: short stacking energy: -294.166 Base-Backbone interact. energy: -0.203 local terms energy: -303.370604 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -90.101 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1058.916123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.916123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.716123 (E_RNA) where: Base-Base interactions energy: -653.685 where: short stacking energy: -279.268 Base-Backbone interact. energy: -0.801 local terms energy: -289.230838 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -65.898 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -85.249 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1013.588977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.588977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.188977 (E_RNA) where: Base-Base interactions energy: -636.012 where: short stacking energy: -279.431 Base-Backbone interact. energy: -0.820 local terms energy: -263.356936 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -75.280 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1002.577030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.577030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.177030 (E_RNA) where: Base-Base interactions energy: -599.414 where: short stacking energy: -270.269 Base-Backbone interact. energy: -1.053 local terms energy: -288.709541 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -66.663 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -76.785 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -976.634924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.634924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.234924 (E_RNA) where: Base-Base interactions energy: -599.577 where: short stacking energy: -263.607 Base-Backbone interact. energy: -0.085 local terms energy: -263.573749 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -73.219 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -913.377661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.377661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.977661 (E_RNA) where: Base-Base interactions energy: -545.121 where: short stacking energy: -247.279 Base-Backbone interact. energy: -0.373 local terms energy: -254.484052 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -72.010 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -821.120064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.120064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.320064 (E_RNA) where: Base-Base interactions energy: -478.003 where: short stacking energy: -227.564 Base-Backbone interact. energy: 0.080 local terms energy: -233.396554 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -39.820 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -781.885205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.885205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.485205 (E_RNA) where: Base-Base interactions energy: -462.136 where: short stacking energy: -194.480 Base-Backbone interact. energy: 0.158 local terms energy: -206.506430 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -764.188711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.188711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.788711 (E_RNA) where: Base-Base interactions energy: -433.452 where: short stacking energy: -183.753 Base-Backbone interact. energy: -0.542 local terms energy: -216.794056 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -685.423015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.423015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.023015 (E_RNA) where: Base-Base interactions energy: -370.967 where: short stacking energy: -166.584 Base-Backbone interact. energy: 0.709 local terms energy: -201.764883 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1101.345383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.345383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.145383 (E_RNA) where: Base-Base interactions energy: -684.006 where: short stacking energy: -294.731 Base-Backbone interact. energy: -0.883 local terms energy: -301.255657 where: bonds (distance) C4'-P energy: -56.744 bonds (distance) P-C4' energy: -51.456 flat angles C4'-P-C4' energy: -62.792 flat angles P-C4'-P energy: -41.970 tors. eta vs tors. theta energy: -88.294 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1047.511489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.511489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.311489 (E_RNA) where: Base-Base interactions energy: -641.975 where: short stacking energy: -282.565 Base-Backbone interact. energy: 0.672 local terms energy: -291.008091 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -60.562 flat angles C4'-P-C4' energy: -57.528 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -83.021 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1007.787671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.787671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.587671 (E_RNA) where: Base-Base interactions energy: -619.309 where: short stacking energy: -262.542 Base-Backbone interact. energy: -0.698 local terms energy: -272.581298 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -41.589 tors. eta vs tors. theta energy: -76.109 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1005.342816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.342816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.142816 (E_RNA) where: Base-Base interactions energy: -617.695 where: short stacking energy: -249.274 Base-Backbone interact. energy: -2.698 local terms energy: -269.749738 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -77.307 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -968.505349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.505349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.105349 (E_RNA) where: Base-Base interactions energy: -597.362 where: short stacking energy: -248.778 Base-Backbone interact. energy: 0.651 local terms energy: -258.394306 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -72.531 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -940.763753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.763753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.563753 (E_RNA) where: Base-Base interactions energy: -569.337 where: short stacking energy: -250.566 Base-Backbone interact. energy: 0.183 local terms energy: -256.409680 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -72.769 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -826.230821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.230821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.830821 (E_RNA) where: Base-Base interactions energy: -472.121 where: short stacking energy: -194.745 Base-Backbone interact. energy: 3.365 local terms energy: -244.075116 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -54.892 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -779.153274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.153274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.753274 (E_RNA) where: Base-Base interactions energy: -438.802 where: short stacking energy: -199.356 Base-Backbone interact. energy: -1.217 local terms energy: -225.734827 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -780.589367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.589367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.789367 (E_RNA) where: Base-Base interactions energy: -461.935 where: short stacking energy: -193.968 Base-Backbone interact. energy: -1.047 local terms energy: -207.806753 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -666.100303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.100303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.500303 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -149.712 Base-Backbone interact. energy: -0.594 local terms energy: -190.400027 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1106.156099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.156099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.956099 (E_RNA) where: Base-Base interactions energy: -685.651 where: short stacking energy: -290.503 Base-Backbone interact. energy: -0.772 local terms energy: -304.533116 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -62.374 flat angles P-C4'-P energy: -44.610 tors. eta vs tors. theta energy: -86.913 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1056.889468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.889468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.689468 (E_RNA) where: Base-Base interactions energy: -657.628 where: short stacking energy: -279.711 Base-Backbone interact. energy: -0.016 local terms energy: -284.045064 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -85.613 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1017.675619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.675619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.475619 (E_RNA) where: Base-Base interactions energy: -631.021 where: short stacking energy: -271.110 Base-Backbone interact. energy: 1.293 local terms energy: -272.748336 where: bonds (distance) C4'-P energy: -51.091 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -70.012 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1004.108413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.108413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.308413 (E_RNA) where: Base-Base interactions energy: -608.540 where: short stacking energy: -265.770 Base-Backbone interact. energy: -0.518 local terms energy: -285.250146 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -61.813 flat angles C4'-P-C4' energy: -55.506 flat angles P-C4'-P energy: -44.267 tors. eta vs tors. theta energy: -78.108 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -967.469255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.469255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.069255 (E_RNA) where: Base-Base interactions energy: -569.065 where: short stacking energy: -258.428 Base-Backbone interact. energy: -0.181 local terms energy: -284.823360 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -81.347 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -950.821285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.821285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.021285 (E_RNA) where: Base-Base interactions energy: -563.940 where: short stacking energy: -256.663 Base-Backbone interact. energy: -0.983 local terms energy: -276.098535 where: bonds (distance) C4'-P energy: -52.925 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -79.572 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -802.027043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.027043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.427043 (E_RNA) where: Base-Base interactions energy: -467.034 where: short stacking energy: -216.071 Base-Backbone interact. energy: 0.064 local terms energy: -223.456651 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -804.341090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.341090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.941090 (E_RNA) where: Base-Base interactions energy: -458.552 where: short stacking energy: -215.330 Base-Backbone interact. energy: 2.508 local terms energy: -234.896798 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -63.464 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -716.760837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.760837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.760837 (E_RNA) where: Base-Base interactions energy: -398.204 where: short stacking energy: -175.565 Base-Backbone interact. energy: -0.970 local terms energy: -209.587329 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -674.101989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.101989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.101989 (E_RNA) where: Base-Base interactions energy: -346.326 where: short stacking energy: -152.356 Base-Backbone interact. energy: -2.770 local terms energy: -217.006353 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1125.260041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.260041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.860041 (E_RNA) where: Base-Base interactions energy: -710.184 where: short stacking energy: -302.066 Base-Backbone interact. energy: -0.790 local terms energy: -300.885293 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -92.290 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1081.541878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.541878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.341878 (E_RNA) where: Base-Base interactions energy: -650.211 where: short stacking energy: -295.587 Base-Backbone interact. energy: 0.310 local terms energy: -316.440652 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -60.340 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -87.819 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1037.069926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.069926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.669926 (E_RNA) where: Base-Base interactions energy: -639.008 where: short stacking energy: -283.206 Base-Backbone interact. energy: -0.658 local terms energy: -284.004252 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -63.945 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -82.125 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -998.981882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.981882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.981882 (E_RNA) where: Base-Base interactions energy: -605.112 where: short stacking energy: -255.946 Base-Backbone interact. energy: -2.709 local terms energy: -283.161460 where: bonds (distance) C4'-P energy: -51.480 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -61.802 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -76.830 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1004.377251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.377251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.977251 (E_RNA) where: Base-Base interactions energy: -624.065 where: short stacking energy: -265.941 Base-Backbone interact. energy: 1.031 local terms energy: -267.943405 where: bonds (distance) C4'-P energy: -57.543 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -80.642 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -903.911070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.911070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.311070 (E_RNA) where: Base-Base interactions energy: -540.032 where: short stacking energy: -233.748 Base-Backbone interact. energy: -0.439 local terms energy: -251.840547 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -847.598955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.598955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.198955 (E_RNA) where: Base-Base interactions energy: -498.562 where: short stacking energy: -217.260 Base-Backbone interact. energy: -1.407 local terms energy: -234.229537 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -61.360 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -776.192189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.192189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.992189 (E_RNA) where: Base-Base interactions energy: -425.103 where: short stacking energy: -185.846 Base-Backbone interact. energy: -2.054 local terms energy: -233.835334 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -53.880 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -57.038 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -647.846680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.846680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.646680 (E_RNA) where: Base-Base interactions energy: -340.118 where: short stacking energy: -143.696 Base-Backbone interact. energy: -1.238 local terms energy: -209.289872 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -26.861 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -671.921752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.921752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.721752 (E_RNA) where: Base-Base interactions energy: -357.729 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.224 local terms energy: -198.769054 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1091.926475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.926475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.526475 (E_RNA) where: Base-Base interactions energy: -686.178 where: short stacking energy: -283.407 Base-Backbone interact. energy: -1.383 local terms energy: -290.966355 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -58.900 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -84.508 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1056.224358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.224358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.224358 (E_RNA) where: Base-Base interactions energy: -651.298 where: short stacking energy: -281.978 Base-Backbone interact. energy: -0.740 local terms energy: -296.185694 where: bonds (distance) C4'-P energy: -56.044 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -37.820 tors. eta vs tors. theta energy: -85.424 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1056.192254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.192254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.792254 (E_RNA) where: Base-Base interactions energy: -638.710 where: short stacking energy: -294.161 Base-Backbone interact. energy: -0.185 local terms energy: -303.896881 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -89.330 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1021.358663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.358663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.758663 (E_RNA) where: Base-Base interactions energy: -614.765 where: short stacking energy: -267.565 Base-Backbone interact. energy: -0.482 local terms energy: -294.512206 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -42.976 tors. eta vs tors. theta energy: -83.040 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -995.306592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.306592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.906592 (E_RNA) where: Base-Base interactions energy: -613.865 where: short stacking energy: -273.729 Base-Backbone interact. energy: -6.012 local terms energy: -262.029116 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -74.028 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -939.717571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.717571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.317571 (E_RNA) where: Base-Base interactions energy: -572.893 where: short stacking energy: -244.424 Base-Backbone interact. energy: 2.293 local terms energy: -255.717847 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -72.159 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -846.781434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.781434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.581434 (E_RNA) where: Base-Base interactions energy: -477.547 where: short stacking energy: -207.842 Base-Backbone interact. energy: -0.437 local terms energy: -253.597584 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -58.238 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -780.059130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.059130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.859130 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -183.324 Base-Backbone interact. energy: 3.904 local terms energy: -224.300798 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -647.008568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.008568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.008568 (E_RNA) where: Base-Base interactions energy: -348.708 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.569 local terms energy: -198.731684 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -693.956412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.956412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.156412 (E_RNA) where: Base-Base interactions energy: -360.670 where: short stacking energy: -151.023 Base-Backbone interact. energy: 2.024 local terms energy: -225.510311 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1095.958968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.958968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.758968 (E_RNA) where: Base-Base interactions energy: -678.472 where: short stacking energy: -289.959 Base-Backbone interact. energy: -1.106 local terms energy: -301.180362 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -86.007 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1050.005059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.005059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.605059 (E_RNA) where: Base-Base interactions energy: -647.772 where: short stacking energy: -276.510 Base-Backbone interact. energy: -1.074 local terms energy: -287.759068 where: bonds (distance) C4'-P energy: -55.308 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -81.924 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1040.626495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.626495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.026495 (E_RNA) where: Base-Base interactions energy: -641.185 where: short stacking energy: -280.779 Base-Backbone interact. energy: -1.834 local terms energy: -286.007562 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -57.551 flat angles C4'-P-C4' energy: -56.733 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -85.812 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1007.408698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.408698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.208698 (E_RNA) where: Base-Base interactions energy: -621.347 where: short stacking energy: -274.259 Base-Backbone interact. energy: -2.045 local terms energy: -268.816247 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -50.677 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -82.768 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -941.567797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.567797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.367797 (E_RNA) where: Base-Base interactions energy: -569.873 where: short stacking energy: -242.480 Base-Backbone interact. energy: -1.043 local terms energy: -255.451289 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -75.264 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -912.553922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.553922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.953922 (E_RNA) where: Base-Base interactions energy: -555.849 where: short stacking energy: -237.187 Base-Backbone interact. energy: -1.261 local terms energy: -243.844494 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -65.122 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -820.020621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.020621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.620621 (E_RNA) where: Base-Base interactions energy: -469.148 where: short stacking energy: -208.348 Base-Backbone interact. energy: -0.652 local terms energy: -236.821263 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -800.872571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.872571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.272571 (E_RNA) where: Base-Base interactions energy: -453.619 where: short stacking energy: -220.665 Base-Backbone interact. energy: -0.364 local terms energy: -235.289509 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -58.952 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -716.073819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.073819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.673819 (E_RNA) where: Base-Base interactions energy: -374.613 where: short stacking energy: -157.683 Base-Backbone interact. energy: -3.392 local terms energy: -224.668759 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -55.767 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -680.611238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.611238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.411238 (E_RNA) where: Base-Base interactions energy: -378.189 where: short stacking energy: -166.414 Base-Backbone interact. energy: -1.694 local terms energy: -185.528549 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1092.387559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.387559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.187559 (E_RNA) where: Base-Base interactions energy: -676.833 where: short stacking energy: -294.121 Base-Backbone interact. energy: -0.008 local terms energy: -300.346999 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -61.703 flat angles P-C4'-P energy: -41.667 tors. eta vs tors. theta energy: -86.217 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1079.164900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.164900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.964900 (E_RNA) where: Base-Base interactions energy: -658.469 where: short stacking energy: -285.842 Base-Backbone interact. energy: -0.518 local terms energy: -304.977908 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -85.319 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1057.232007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.232007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.032007 (E_RNA) where: Base-Base interactions energy: -640.223 where: short stacking energy: -284.667 Base-Backbone interact. energy: 1.789 local terms energy: -303.597731 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -61.443 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -85.774 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1018.196972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.196972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.796972 (E_RNA) where: Base-Base interactions energy: -610.809 where: short stacking energy: -266.764 Base-Backbone interact. energy: -1.452 local terms energy: -292.535894 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -55.140 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -85.215 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -954.978422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.978422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.178422 (E_RNA) where: Base-Base interactions energy: -584.628 where: short stacking energy: -222.527 Base-Backbone interact. energy: -2.005 local terms energy: -258.545540 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -67.175 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -915.893747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.893747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.293747 (E_RNA) where: Base-Base interactions energy: -556.838 where: short stacking energy: -235.929 Base-Backbone interact. energy: -0.781 local terms energy: -246.674614 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -70.129 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -835.801375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.801375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.201375 (E_RNA) where: Base-Base interactions energy: -484.959 where: short stacking energy: -230.251 Base-Backbone interact. energy: -0.474 local terms energy: -238.767879 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -51.337 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -782.276314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.276314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.076314 (E_RNA) where: Base-Base interactions energy: -447.986 where: short stacking energy: -199.529 Base-Backbone interact. energy: -0.970 local terms energy: -218.120311 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -47.148 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -703.325745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.325745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525745 (E_RNA) where: Base-Base interactions energy: -391.851 where: short stacking energy: -171.005 Base-Backbone interact. energy: -1.722 local terms energy: -199.953395 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -703.775732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.775732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.375732 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -178.696 Base-Backbone interact. energy: 0.419 local terms energy: -196.620309 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1082.023478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.023478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.623478 (E_RNA) where: Base-Base interactions energy: -670.466 where: short stacking energy: -281.658 Base-Backbone interact. energy: -0.264 local terms energy: -297.893966 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -63.917 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -86.171 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1055.109459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.109459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.709459 (E_RNA) where: Base-Base interactions energy: -647.860 where: short stacking energy: -287.681 Base-Backbone interact. energy: -0.341 local terms energy: -293.509403 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -59.770 flat angles C4'-P-C4' energy: -61.236 flat angles P-C4'-P energy: -45.240 tors. eta vs tors. theta energy: -83.260 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1038.412534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.412534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.212534 (E_RNA) where: Base-Base interactions energy: -646.223 where: short stacking energy: -286.988 Base-Backbone interact. energy: -0.590 local terms energy: -276.399834 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -76.936 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -990.617548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.617548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.017548 (E_RNA) where: Base-Base interactions energy: -606.666 where: short stacking energy: -258.997 Base-Backbone interact. energy: -1.489 local terms energy: -270.862227 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -41.274 tors. eta vs tors. theta energy: -71.694 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -960.302600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.302600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.902600 (E_RNA) where: Base-Base interactions energy: -594.133 where: short stacking energy: -264.115 Base-Backbone interact. energy: 3.159 local terms energy: -255.928382 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -76.063 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -919.393216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.393216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.193216 (E_RNA) where: Base-Base interactions energy: -540.884 where: short stacking energy: -237.706 Base-Backbone interact. energy: -0.285 local terms energy: -263.023931 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -46.852 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -841.542999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.542999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.342999 (E_RNA) where: Base-Base interactions energy: -478.116 where: short stacking energy: -236.236 Base-Backbone interact. energy: -1.126 local terms energy: -247.100314 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -59.997 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -783.497651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.497651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.097651 (E_RNA) where: Base-Base interactions energy: -439.492 where: short stacking energy: -198.587 Base-Backbone interact. energy: -1.242 local terms energy: -229.363290 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -43.981 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -673.642144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.642144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.242144 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -177.177 Base-Backbone interact. energy: 0.969 local terms energy: -194.027357 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -680.743433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.743433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743433 (E_RNA) where: Base-Base interactions energy: -364.600 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.442 local terms energy: -207.701029 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1089.557723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.557723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.957723 (E_RNA) where: Base-Base interactions energy: -675.640 where: short stacking energy: -290.001 Base-Backbone interact. energy: -0.356 local terms energy: -301.961295 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -64.180 flat angles P-C4'-P energy: -45.576 tors. eta vs tors. theta energy: -86.080 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1050.016755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.016755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.616755 (E_RNA) where: Base-Base interactions energy: -645.519 where: short stacking energy: -292.581 Base-Backbone interact. energy: -0.246 local terms energy: -290.851676 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -47.275 tors. eta vs tors. theta energy: -85.005 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1042.140189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.140189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.940189 (E_RNA) where: Base-Base interactions energy: -643.890 where: short stacking energy: -281.743 Base-Backbone interact. energy: -1.247 local terms energy: -281.803013 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -87.682 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1018.415468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.415468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.815468 (E_RNA) where: Base-Base interactions energy: -602.395 where: short stacking energy: -278.389 Base-Backbone interact. energy: -2.012 local terms energy: -302.408446 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -64.962 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -83.368 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -979.013507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.013507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.613507 (E_RNA) where: Base-Base interactions energy: -601.086 where: short stacking energy: -260.364 Base-Backbone interact. energy: -1.329 local terms energy: -263.198380 where: bonds (distance) C4'-P energy: -56.514 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -75.557 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -890.406762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.406762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.006762 (E_RNA) where: Base-Base interactions energy: -518.492 where: short stacking energy: -226.070 Base-Backbone interact. energy: -0.763 local terms energy: -257.752012 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -62.625 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -814.516421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.516421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.916421 (E_RNA) where: Base-Base interactions energy: -486.440 where: short stacking energy: -218.742 Base-Backbone interact. energy: 0.980 local terms energy: -217.456357 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -783.655637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.655637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.855637 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -199.766 Base-Backbone interact. energy: -0.661 local terms energy: -227.560977 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -673.810219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.810219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.210219 (E_RNA) where: Base-Base interactions energy: -349.419 where: short stacking energy: -162.488 Base-Backbone interact. energy: 2.036 local terms energy: -214.826595 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -43.973 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -687.596410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.596410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.196410 (E_RNA) where: Base-Base interactions energy: -379.293 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.047 local terms energy: -194.856604 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1084.436003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.436003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.836003 (E_RNA) where: Base-Base interactions energy: -670.034 where: short stacking energy: -288.872 Base-Backbone interact. energy: 0.122 local terms energy: -302.923511 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -68.336 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -88.951 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1050.390365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.390365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.990365 (E_RNA) where: Base-Base interactions energy: -638.393 where: short stacking energy: -279.045 Base-Backbone interact. energy: -1.192 local terms energy: -297.404760 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -66.120 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -85.186 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1043.567775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.567775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.167775 (E_RNA) where: Base-Base interactions energy: -636.551 where: short stacking energy: -272.578 Base-Backbone interact. energy: 0.337 local terms energy: -293.953843 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -65.613 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -84.719 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1033.676724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.676724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.276724 (E_RNA) where: Base-Base interactions energy: -630.035 where: short stacking energy: -279.742 Base-Backbone interact. energy: -2.170 local terms energy: -288.071759 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -87.903 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -975.023116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.023116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.823116 (E_RNA) where: Base-Base interactions energy: -609.459 where: short stacking energy: -255.177 Base-Backbone interact. energy: -1.216 local terms energy: -249.148384 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -52.493 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -78.230 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -891.714384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.714384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.514384 (E_RNA) where: Base-Base interactions energy: -518.417 where: short stacking energy: -245.889 Base-Backbone interact. energy: -0.073 local terms energy: -258.024055 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -55.835 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -72.958 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -806.188842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.188842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.588842 (E_RNA) where: Base-Base interactions energy: -457.706 where: short stacking energy: -205.050 Base-Backbone interact. energy: -0.744 local terms energy: -236.139130 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -732.763565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.763565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.163565 (E_RNA) where: Base-Base interactions energy: -414.585 where: short stacking energy: -184.335 Base-Backbone interact. energy: -0.803 local terms energy: -205.775701 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -699.490546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.490546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.090546 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -162.428 Base-Backbone interact. energy: 2.688 local terms energy: -205.800613 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -657.584802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.584802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.384802 (E_RNA) where: Base-Base interactions energy: -369.998 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.549 local terms energy: -171.838104 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -40.761 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1086.535405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.535405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.135405 (E_RNA) where: Base-Base interactions energy: -662.625 where: short stacking energy: -297.364 Base-Backbone interact. energy: -0.722 local terms energy: -309.788811 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -87.634 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1051.704033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.704033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.504033 (E_RNA) where: Base-Base interactions energy: -636.830 where: short stacking energy: -285.605 Base-Backbone interact. energy: -0.162 local terms energy: -299.512110 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -47.846 tors. eta vs tors. theta energy: -84.721 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1045.205304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.205304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.005304 (E_RNA) where: Base-Base interactions energy: -635.105 where: short stacking energy: -269.438 Base-Backbone interact. energy: -0.101 local terms energy: -294.799657 where: bonds (distance) C4'-P energy: -58.591 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -85.205 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1025.004789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.004789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.804789 (E_RNA) where: Base-Base interactions energy: -627.712 where: short stacking energy: -278.100 Base-Backbone interact. energy: 0.106 local terms energy: -282.198925 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -89.275 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -967.469509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.469509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.269509 (E_RNA) where: Base-Base interactions energy: -599.873 where: short stacking energy: -250.663 Base-Backbone interact. energy: -0.986 local terms energy: -251.410991 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -71.033 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -884.815048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.815048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.415048 (E_RNA) where: Base-Base interactions energy: -514.013 where: short stacking energy: -226.105 Base-Backbone interact. energy: -0.745 local terms energy: -256.657255 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -813.887141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.887141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.287141 (E_RNA) where: Base-Base interactions energy: -462.578 where: short stacking energy: -204.085 Base-Backbone interact. energy: 0.295 local terms energy: -240.003393 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -50.534 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -54.026 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -700.631783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.631783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.031783 (E_RNA) where: Base-Base interactions energy: -379.457 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.556 local terms energy: -209.019404 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -689.917158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.917158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.317158 (E_RNA) where: Base-Base interactions energy: -382.205 where: short stacking energy: -167.435 Base-Backbone interact. energy: -1.758 local terms energy: -194.354196 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -654.170904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.170904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.170904 (E_RNA) where: Base-Base interactions energy: -353.033 where: short stacking energy: -146.815 Base-Backbone interact. energy: -1.063 local terms energy: -192.075106 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1068.988919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.988919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.588919 (E_RNA) where: Base-Base interactions energy: -657.684 where: short stacking energy: -275.848 Base-Backbone interact. energy: -0.614 local terms energy: -297.291261 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -45.613 tors. eta vs tors. theta energy: -81.762 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1067.633101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.633101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.433101 (E_RNA) where: Base-Base interactions energy: -657.333 where: short stacking energy: -295.486 Base-Backbone interact. energy: -1.313 local terms energy: -293.787453 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -60.736 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -87.185 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1063.934826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.934826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.334826 (E_RNA) where: Base-Base interactions energy: -649.577 where: short stacking energy: -277.376 Base-Backbone interact. energy: -0.194 local terms energy: -302.563609 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -66.449 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -81.205 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1027.183246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.183246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.783246 (E_RNA) where: Base-Base interactions energy: -630.433 where: short stacking energy: -270.548 Base-Backbone interact. energy: -0.212 local terms energy: -283.138771 where: bonds (distance) C4'-P energy: -58.702 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -84.776 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1001.667744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.667744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.267744 (E_RNA) where: Base-Base interactions energy: -628.457 where: short stacking energy: -261.035 Base-Backbone interact. energy: 1.245 local terms energy: -261.055773 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -72.564 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -890.749933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.749933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.749933 (E_RNA) where: Base-Base interactions energy: -538.493 where: short stacking energy: -235.041 Base-Backbone interact. energy: -1.335 local terms energy: -242.921171 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -58.814 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -63.198 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -811.928841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.928841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.328841 (E_RNA) where: Base-Base interactions energy: -460.348 where: short stacking energy: -201.248 Base-Backbone interact. energy: -1.050 local terms energy: -238.931125 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -56.393 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -706.331348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.331348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.531348 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -173.395 Base-Backbone interact. energy: -0.277 local terms energy: -206.225004 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -670.752790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.752790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.352790 (E_RNA) where: Base-Base interactions energy: -365.238 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.887 local terms energy: -200.227498 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -675.755802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.755802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.955802 (E_RNA) where: Base-Base interactions energy: -390.577 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.926 local terms energy: -174.452618 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1081.664703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.664703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.264703 (E_RNA) where: Base-Base interactions energy: -674.280 where: short stacking energy: -297.673 Base-Backbone interact. energy: -0.621 local terms energy: -293.363745 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -89.664 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1053.899562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.899562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.699562 (E_RNA) where: Base-Base interactions energy: -642.812 where: short stacking energy: -277.253 Base-Backbone interact. energy: -0.039 local terms energy: -295.848239 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -84.672 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1055.643499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.643499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.043499 (E_RNA) where: Base-Base interactions energy: -654.799 where: short stacking energy: -277.910 Base-Backbone interact. energy: 1.571 local terms energy: -290.815021 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -83.447 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1010.232947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.232947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.032947 (E_RNA) where: Base-Base interactions energy: -623.595 where: short stacking energy: -262.403 Base-Backbone interact. energy: -0.262 local terms energy: -271.175897 where: bonds (distance) C4'-P energy: -54.242 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -73.761 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -985.777196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.777196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.377196 (E_RNA) where: Base-Base interactions energy: -600.616 where: short stacking energy: -255.639 Base-Backbone interact. energy: -1.536 local terms energy: -270.225250 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -78.282 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -890.254167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.254167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.654167 (E_RNA) where: Base-Base interactions energy: -517.776 where: short stacking energy: -213.457 Base-Backbone interact. energy: -1.852 local terms energy: -259.025605 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -816.134603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.134603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.934603 (E_RNA) where: Base-Base interactions energy: -457.832 where: short stacking energy: -204.221 Base-Backbone interact. energy: -0.764 local terms energy: -242.338448 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -719.080112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.080112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.280112 (E_RNA) where: Base-Base interactions energy: -396.537 where: short stacking energy: -196.668 Base-Backbone interact. energy: -0.749 local terms energy: -211.993927 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -711.764528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.764528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.364528 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -185.884 Base-Backbone interact. energy: -0.534 local terms energy: -191.852366 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -682.999963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.999963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.399963 (E_RNA) where: Base-Base interactions energy: -383.674 where: short stacking energy: -174.459 Base-Backbone interact. energy: 0.585 local terms energy: -188.310742 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1088.799126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.799126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.999126 (E_RNA) where: Base-Base interactions energy: -657.741 where: short stacking energy: -285.717 Base-Backbone interact. energy: -1.439 local terms energy: -319.819609 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -64.503 flat angles C4'-P-C4' energy: -64.889 flat angles P-C4'-P energy: -47.457 tors. eta vs tors. theta energy: -90.409 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1052.162844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.162844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.962844 (E_RNA) where: Base-Base interactions energy: -645.788 where: short stacking energy: -273.107 Base-Backbone interact. energy: -2.200 local terms energy: -288.974587 where: bonds (distance) C4'-P energy: -52.381 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -61.664 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -81.475 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1042.454219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.454219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.254219 (E_RNA) where: Base-Base interactions energy: -634.369 where: short stacking energy: -281.763 Base-Backbone interact. energy: 0.691 local terms energy: -293.576508 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -41.163 tors. eta vs tors. theta energy: -83.401 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1023.765044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.765044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.365044 (E_RNA) where: Base-Base interactions energy: -625.084 where: short stacking energy: -267.879 Base-Backbone interact. energy: -1.177 local terms energy: -284.103218 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -56.045 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -85.620 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -985.394713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.394713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.794713 (E_RNA) where: Base-Base interactions energy: -606.145 where: short stacking energy: -257.193 Base-Backbone interact. energy: -0.179 local terms energy: -267.471345 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -61.672 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -74.500 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -878.816808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.816808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.416808 (E_RNA) where: Base-Base interactions energy: -500.527 where: short stacking energy: -199.009 Base-Backbone interact. energy: -1.013 local terms energy: -263.877096 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -39.692 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -842.232172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.232172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.032172 (E_RNA) where: Base-Base interactions energy: -491.850 where: short stacking energy: -223.106 Base-Backbone interact. energy: 5.624 local terms energy: -249.807068 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -68.237 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -741.934276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.934276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.734276 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -191.372 Base-Backbone interact. energy: -0.867 local terms energy: -231.270190 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -737.968803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.968803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.768803 (E_RNA) where: Base-Base interactions energy: -423.631 where: short stacking energy: -201.171 Base-Backbone interact. energy: 0.037 local terms energy: -199.174564 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -658.410829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.410829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.410829 (E_RNA) where: Base-Base interactions energy: -361.958 where: short stacking energy: -169.020 Base-Backbone interact. energy: 0.853 local terms energy: -189.306393 where: bonds (distance) C4'-P energy: -42.939 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1106.650992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.650992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.450992 (E_RNA) where: Base-Base interactions energy: -674.825 where: short stacking energy: -293.330 Base-Backbone interact. energy: -1.783 local terms energy: -314.842740 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -68.234 flat angles P-C4'-P energy: -46.524 tors. eta vs tors. theta energy: -89.836 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1046.188488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.188488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.988488 (E_RNA) where: Base-Base interactions energy: -629.364 where: short stacking energy: -271.112 Base-Backbone interact. energy: -0.119 local terms energy: -301.504650 where: bonds (distance) C4'-P energy: -56.211 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -84.465 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1032.394021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.394021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.194021 (E_RNA) where: Base-Base interactions energy: -634.624 where: short stacking energy: -265.530 Base-Backbone interact. energy: -0.797 local terms energy: -281.773120 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -62.168 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -83.352 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -994.396059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.396059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.996059 (E_RNA) where: Base-Base interactions energy: -622.246 where: short stacking energy: -265.297 Base-Backbone interact. energy: -0.477 local terms energy: -258.272817 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -79.974 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -988.742953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.742953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.542953 (E_RNA) where: Base-Base interactions energy: -599.630 where: short stacking energy: -253.364 Base-Backbone interact. energy: 0.142 local terms energy: -274.055873 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -82.383 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -871.422815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.422815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.622815 (E_RNA) where: Base-Base interactions energy: -514.203 where: short stacking energy: -225.829 Base-Backbone interact. energy: -1.025 local terms energy: -246.394366 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -826.192280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.192280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.792280 (E_RNA) where: Base-Base interactions energy: -469.710 where: short stacking energy: -213.243 Base-Backbone interact. energy: -0.248 local terms energy: -242.834838 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -768.353095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.353095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.953095 (E_RNA) where: Base-Base interactions energy: -425.248 where: short stacking energy: -180.261 Base-Backbone interact. energy: -1.020 local terms energy: -228.685721 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -710.414747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.414747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.014747 (E_RNA) where: Base-Base interactions energy: -377.893 where: short stacking energy: -178.479 Base-Backbone interact. energy: -0.604 local terms energy: -218.518192 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -691.658394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.658394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.258394 (E_RNA) where: Base-Base interactions energy: -373.741 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.067 local terms energy: -204.449996 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1089.963534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.963534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.763534 (E_RNA) where: Base-Base interactions energy: -669.920 where: short stacking energy: -289.051 Base-Backbone interact. energy: -1.468 local terms energy: -303.376232 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -58.214 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -86.384 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1050.970314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.970314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.570314 (E_RNA) where: Base-Base interactions energy: -641.626 where: short stacking energy: -275.468 Base-Backbone interact. energy: -2.725 local terms energy: -293.218700 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -88.134 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1012.378119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.378119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.978119 (E_RNA) where: Base-Base interactions energy: -625.612 where: short stacking energy: -256.714 Base-Backbone interact. energy: -2.857 local terms energy: -270.508769 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -79.763 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1008.597973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.597973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.997973 (E_RNA) where: Base-Base interactions energy: -631.256 where: short stacking energy: -273.856 Base-Backbone interact. energy: -0.532 local terms energy: -265.210365 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -81.015 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1004.274028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.274028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.874028 (E_RNA) where: Base-Base interactions energy: -623.222 where: short stacking energy: -263.684 Base-Backbone interact. energy: -0.191 local terms energy: -267.460530 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -80.969 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -889.956969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.956969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.156969 (E_RNA) where: Base-Base interactions energy: -540.452 where: short stacking energy: -227.158 Base-Backbone interact. energy: -2.280 local terms energy: -237.424978 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -62.763 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -846.779963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.779963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.579963 (E_RNA) where: Base-Base interactions energy: -502.682 where: short stacking energy: -216.107 Base-Backbone interact. energy: -0.517 local terms energy: -228.380909 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -66.572 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -743.306408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.306408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.506408 (E_RNA) where: Base-Base interactions energy: -403.177 where: short stacking energy: -183.731 Base-Backbone interact. energy: 0.425 local terms energy: -230.754432 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -697.369620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.369620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.769620 (E_RNA) where: Base-Base interactions energy: -367.180 where: short stacking energy: -168.473 Base-Backbone interact. energy: -3.766 local terms energy: -214.823003 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -668.013729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.013729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.613729 (E_RNA) where: Base-Base interactions energy: -346.853 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.408 local terms energy: -207.352816 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1089.963050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.963050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.763050 (E_RNA) where: Base-Base interactions energy: -662.450 where: short stacking energy: -285.687 Base-Backbone interact. energy: -0.998 local terms energy: -311.314414 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -67.321 flat angles P-C4'-P energy: -44.607 tors. eta vs tors. theta energy: -87.098 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1055.227881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.227881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.027881 (E_RNA) where: Base-Base interactions energy: -654.307 where: short stacking energy: -288.745 Base-Backbone interact. energy: -0.055 local terms energy: -285.665179 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -90.527 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1007.381560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.381560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.981560 (E_RNA) where: Base-Base interactions energy: -600.935 where: short stacking energy: -254.621 Base-Backbone interact. energy: -1.391 local terms energy: -291.655809 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -61.237 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -38.824 tors. eta vs tors. theta energy: -79.014 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -985.383665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.383665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.183665 (E_RNA) where: Base-Base interactions energy: -591.588 where: short stacking energy: -259.726 Base-Backbone interact. energy: 0.350 local terms energy: -278.945635 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -80.075 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -981.007412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.007412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.207412 (E_RNA) where: Base-Base interactions energy: -595.618 where: short stacking energy: -251.278 Base-Backbone interact. energy: -0.939 local terms energy: -274.649864 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -77.022 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -897.542746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.542746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.942746 (E_RNA) where: Base-Base interactions energy: -549.378 where: short stacking energy: -246.618 Base-Backbone interact. energy: -0.289 local terms energy: -236.275304 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -75.676 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -825.309200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.309200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.509200 (E_RNA) where: Base-Base interactions energy: -469.542 where: short stacking energy: -214.011 Base-Backbone interact. energy: -0.838 local terms energy: -245.128987 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -40.928 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -783.463690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.463690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.263690 (E_RNA) where: Base-Base interactions energy: -454.634 where: short stacking energy: -193.551 Base-Backbone interact. energy: -0.140 local terms energy: -213.489914 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -718.934303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.934303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.134303 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -182.427 Base-Backbone interact. energy: -1.277 local terms energy: -205.808985 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -665.240308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.240308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.440308 (E_RNA) where: Base-Base interactions energy: -365.030 where: short stacking energy: -164.140 Base-Backbone interact. energy: 2.913 local terms energy: -193.323570 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1090.866361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.866361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.466361 (E_RNA) where: Base-Base interactions energy: -662.539 where: short stacking energy: -288.851 Base-Backbone interact. energy: -0.810 local terms energy: -314.117780 where: bonds (distance) C4'-P energy: -58.804 bonds (distance) P-C4' energy: -58.644 flat angles C4'-P-C4' energy: -66.301 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -89.764 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1068.498730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.498730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.298730 (E_RNA) where: Base-Base interactions energy: -658.226 where: short stacking energy: -287.356 Base-Backbone interact. energy: -0.132 local terms energy: -294.940328 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -66.880 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -85.940 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1009.515876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.515876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.315876 (E_RNA) where: Base-Base interactions energy: -597.791 where: short stacking energy: -276.502 Base-Backbone interact. energy: -1.737 local terms energy: -294.787593 where: bonds (distance) C4'-P energy: -59.080 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -63.885 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -80.336 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -999.188894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.188894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.788894 (E_RNA) where: Base-Base interactions energy: -607.554 where: short stacking energy: -270.733 Base-Backbone interact. energy: -1.202 local terms energy: -277.032527 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -80.556 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1001.536599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.536599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.136599 (E_RNA) where: Base-Base interactions energy: -617.653 where: short stacking energy: -273.385 Base-Backbone interact. energy: -0.526 local terms energy: -269.957545 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -81.609 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -928.496866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.496866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.096866 (E_RNA) where: Base-Base interactions energy: -563.844 where: short stacking energy: -238.780 Base-Backbone interact. energy: -1.253 local terms energy: -249.999969 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -54.659 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -69.110 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -819.819219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.819219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.619219 (E_RNA) where: Base-Base interactions energy: -475.264 where: short stacking energy: -225.157 Base-Backbone interact. energy: -1.093 local terms energy: -228.262131 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -61.754 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -790.730333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.730333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.530333 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -194.442 Base-Backbone interact. energy: 2.932 local terms energy: -247.191533 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -710.709140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.709140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.309140 (E_RNA) where: Base-Base interactions energy: -385.160 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.620 local terms energy: -211.528866 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -717.959737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.959737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.759737 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -175.559 Base-Backbone interact. energy: 1.006 local terms energy: -209.153071 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1080.726589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.726589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.326589 (E_RNA) where: Base-Base interactions energy: -662.964 where: short stacking energy: -281.298 Base-Backbone interact. energy: -0.680 local terms energy: -303.682092 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -63.611 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -87.656 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1063.386221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.386221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.986221 (E_RNA) where: Base-Base interactions energy: -644.480 where: short stacking energy: -286.843 Base-Backbone interact. energy: -0.256 local terms energy: -305.249775 where: bonds (distance) C4'-P energy: -53.820 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -52.177 tors. eta vs tors. theta energy: -85.293 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1053.846593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.846593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.446593 (E_RNA) where: Base-Base interactions energy: -640.528 where: short stacking energy: -267.197 Base-Backbone interact. energy: -0.958 local terms energy: -298.960959 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -61.178 flat angles P-C4'-P energy: -44.375 tors. eta vs tors. theta energy: -83.235 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1019.696567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.696567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.296567 (E_RNA) where: Base-Base interactions energy: -627.095 where: short stacking energy: -266.943 Base-Backbone interact. energy: -0.542 local terms energy: -278.660408 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -62.749 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -83.218 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -959.636946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.636946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.436946 (E_RNA) where: Base-Base interactions energy: -576.505 where: short stacking energy: -258.315 Base-Backbone interact. energy: 0.116 local terms energy: -268.047510 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -74.778 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -901.319501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.319501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.919501 (E_RNA) where: Base-Base interactions energy: -539.812 where: short stacking energy: -221.120 Base-Backbone interact. energy: 0.842 local terms energy: -257.948677 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -65.153 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -840.800328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.800328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.600328 (E_RNA) where: Base-Base interactions energy: -489.831 where: short stacking energy: -222.265 Base-Backbone interact. energy: 1.063 local terms energy: -236.832660 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -764.818218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.818218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.418218 (E_RNA) where: Base-Base interactions energy: -412.680 where: short stacking energy: -194.561 Base-Backbone interact. energy: 0.095 local terms energy: -238.832756 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -683.653634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.653634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.453634 (E_RNA) where: Base-Base interactions energy: -363.524 where: short stacking energy: -154.630 Base-Backbone interact. energy: -2.261 local terms energy: -202.668660 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -684.873034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.873034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.073034 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -160.561 Base-Backbone interact. energy: 2.318 local terms energy: -206.852642 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1070.622586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.622586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.422586 (E_RNA) where: Base-Base interactions energy: -650.834 where: short stacking energy: -290.553 Base-Backbone interact. energy: -0.744 local terms energy: -303.844751 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -46.334 tors. eta vs tors. theta energy: -90.806 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1062.337257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.337257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.937257 (E_RNA) where: Base-Base interactions energy: -652.280 where: short stacking energy: -273.006 Base-Backbone interact. energy: -0.227 local terms energy: -296.430636 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -83.846 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1038.036019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.036019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.836019 (E_RNA) where: Base-Base interactions energy: -636.692 where: short stacking energy: -268.503 Base-Backbone interact. energy: -0.494 local terms energy: -285.650199 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -81.952 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1012.009698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.009698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.609698 (E_RNA) where: Base-Base interactions energy: -606.467 where: short stacking energy: -280.760 Base-Backbone interact. energy: 1.283 local terms energy: -293.425448 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -47.555 tors. eta vs tors. theta energy: -82.157 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -977.681448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.681448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.081448 (E_RNA) where: Base-Base interactions energy: -597.525 where: short stacking energy: -246.958 Base-Backbone interact. energy: -0.932 local terms energy: -267.624102 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -68.941 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -855.341863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.341863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.941863 (E_RNA) where: Base-Base interactions energy: -510.963 where: short stacking energy: -234.010 Base-Backbone interact. energy: -1.202 local terms energy: -229.777466 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -67.691 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -820.607187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.607187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.007187 (E_RNA) where: Base-Base interactions energy: -475.263 where: short stacking energy: -192.436 Base-Backbone interact. energy: -0.936 local terms energy: -232.808653 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -758.281800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.281800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.681800 (E_RNA) where: Base-Base interactions energy: -414.246 where: short stacking energy: -191.178 Base-Backbone interact. energy: 0.930 local terms energy: -233.366268 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -719.176982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.176982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.976982 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.325 local terms energy: -214.003001 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -673.621138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.621138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.421138 (E_RNA) where: Base-Base interactions energy: -371.553 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.549 local terms energy: -195.318747 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1073.369737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.369737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.169737 (E_RNA) where: Base-Base interactions energy: -658.933 where: short stacking energy: -289.255 Base-Backbone interact. energy: -0.130 local terms energy: -299.106344 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -59.800 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -83.663 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1075.763580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.763580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.563580 (E_RNA) where: Base-Base interactions energy: -671.514 where: short stacking energy: -281.512 Base-Backbone interact. energy: 0.316 local terms energy: -289.365753 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -43.243 tors. eta vs tors. theta energy: -86.338 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1030.196040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.196040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.796040 (E_RNA) where: Base-Base interactions energy: -621.969 where: short stacking energy: -273.593 Base-Backbone interact. energy: -1.528 local terms energy: -293.298766 where: bonds (distance) C4'-P energy: -54.642 bonds (distance) P-C4' energy: -58.633 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -84.723 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1002.935613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.935613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.535613 (E_RNA) where: Base-Base interactions energy: -628.782 where: short stacking energy: -264.614 Base-Backbone interact. energy: -3.643 local terms energy: -257.110831 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -81.734 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -960.680840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.680840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.280840 (E_RNA) where: Base-Base interactions energy: -577.070 where: short stacking energy: -251.884 Base-Backbone interact. energy: -0.009 local terms energy: -270.202158 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -78.279 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -855.542399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.542399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.342399 (E_RNA) where: Base-Base interactions energy: -503.075 where: short stacking energy: -221.836 Base-Backbone interact. energy: -0.458 local terms energy: -236.810076 where: bonds (distance) C4'-P energy: -53.020 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -60.747 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -826.280900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.280900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.880900 (E_RNA) where: Base-Base interactions energy: -476.918 where: short stacking energy: -195.329 Base-Backbone interact. energy: -0.579 local terms energy: -235.384745 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -57.895 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -756.826660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.826660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.226660 (E_RNA) where: Base-Base interactions energy: -405.021 where: short stacking energy: -180.914 Base-Backbone interact. energy: -0.573 local terms energy: -239.633072 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -789.407622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.407622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.007622 (E_RNA) where: Base-Base interactions energy: -453.137 where: short stacking energy: -188.565 Base-Backbone interact. energy: -0.095 local terms energy: -222.775529 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -55.479 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -652.849449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.849449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.249449 (E_RNA) where: Base-Base interactions energy: -346.506 where: short stacking energy: -155.839 Base-Backbone interact. energy: 1.525 local terms energy: -196.268705 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1072.106580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.106580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.906580 (E_RNA) where: Base-Base interactions energy: -650.990 where: short stacking energy: -287.186 Base-Backbone interact. energy: -1.216 local terms energy: -304.700744 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -61.481 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -83.885 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1069.735106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.735106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.335106 (E_RNA) where: Base-Base interactions energy: -652.342 where: short stacking energy: -290.755 Base-Backbone interact. energy: -0.088 local terms energy: -303.905579 where: bonds (distance) C4'-P energy: -54.761 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -44.466 tors. eta vs tors. theta energy: -86.363 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1006.228786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.228786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.228786 (E_RNA) where: Base-Base interactions energy: -620.416 where: short stacking energy: -271.621 Base-Backbone interact. energy: -1.155 local terms energy: -276.657348 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -74.163 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1008.037506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.037506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.837506 (E_RNA) where: Base-Base interactions energy: -603.970 where: short stacking energy: -261.090 Base-Backbone interact. energy: -0.497 local terms energy: -288.369903 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -60.841 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -79.486 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -962.789848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.789848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.589848 (E_RNA) where: Base-Base interactions energy: -576.402 where: short stacking energy: -247.577 Base-Backbone interact. energy: -0.856 local terms energy: -270.332003 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -56.884 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -79.195 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -861.233136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.233136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.833136 (E_RNA) where: Base-Base interactions energy: -501.385 where: short stacking energy: -219.103 Base-Backbone interact. energy: -0.292 local terms energy: -246.155885 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -57.904 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -815.362631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.362631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.162631 (E_RNA) where: Base-Base interactions energy: -469.870 where: short stacking energy: -215.683 Base-Backbone interact. energy: 0.588 local terms energy: -230.880226 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -57.334 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -722.721628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.721628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.521628 (E_RNA) where: Base-Base interactions energy: -386.957 where: short stacking energy: -157.296 Base-Backbone interact. energy: 0.061 local terms energy: -220.626041 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -755.594709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.594709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.594709 (E_RNA) where: Base-Base interactions energy: -411.033 where: short stacking energy: -183.099 Base-Backbone interact. energy: -0.632 local terms energy: -235.929881 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -716.015151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.015151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.815151 (E_RNA) where: Base-Base interactions energy: -387.567 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.647 local terms energy: -221.601152 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -42.969 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1087.668639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.668639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.468639 (E_RNA) where: Base-Base interactions energy: -671.385 where: short stacking energy: -301.719 Base-Backbone interact. energy: -1.956 local terms energy: -299.127411 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -67.800 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -87.443 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1064.697253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.697253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.097253 (E_RNA) where: Base-Base interactions energy: -667.226 where: short stacking energy: -295.946 Base-Backbone interact. energy: -0.276 local terms energy: -285.595264 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -84.906 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1037.219888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.219888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.819888 (E_RNA) where: Base-Base interactions energy: -631.851 where: short stacking energy: -259.483 Base-Backbone interact. energy: -1.491 local terms energy: -290.478168 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -59.693 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -80.952 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1029.091118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.091118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.691118 (E_RNA) where: Base-Base interactions energy: -635.881 where: short stacking energy: -277.068 Base-Backbone interact. energy: -0.108 local terms energy: -279.701556 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -79.870 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -972.961889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.961889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.561889 (E_RNA) where: Base-Base interactions energy: -605.738 where: short stacking energy: -262.096 Base-Backbone interact. energy: -0.706 local terms energy: -253.117792 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -76.992 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -859.836080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.836080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.436080 (E_RNA) where: Base-Base interactions energy: -493.647 where: short stacking energy: -201.267 Base-Backbone interact. energy: -1.310 local terms energy: -251.479006 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -827.755895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.755895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.355895 (E_RNA) where: Base-Base interactions energy: -488.085 where: short stacking energy: -215.802 Base-Backbone interact. energy: -1.408 local terms energy: -224.862649 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -61.699 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -750.799602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.799602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.599602 (E_RNA) where: Base-Base interactions energy: -417.907 where: short stacking energy: -186.079 Base-Backbone interact. energy: -2.814 local terms energy: -214.878660 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -52.319 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -731.344820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.344820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.144820 (E_RNA) where: Base-Base interactions energy: -404.336 where: short stacking energy: -183.909 Base-Backbone interact. energy: -1.219 local terms energy: -210.589646 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -731.295162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.295162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.695162 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -178.938 Base-Backbone interact. energy: -0.084 local terms energy: -201.562977 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1078.903084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.903084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.503084 (E_RNA) where: Base-Base interactions energy: -663.750 where: short stacking energy: -293.324 Base-Backbone interact. energy: -0.663 local terms energy: -301.090021 where: bonds (distance) C4'-P energy: -55.939 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -86.184 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1065.125031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.125031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.525031 (E_RNA) where: Base-Base interactions energy: -655.988 where: short stacking energy: -285.626 Base-Backbone interact. energy: 0.047 local terms energy: -297.583752 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -48.923 tors. eta vs tors. theta energy: -83.472 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1018.633146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.633146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.433146 (E_RNA) where: Base-Base interactions energy: -627.019 where: short stacking energy: -264.985 Base-Backbone interact. energy: 1.711 local terms energy: -278.125212 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -64.346 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -73.806 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1005.095646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.095646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.495646 (E_RNA) where: Base-Base interactions energy: -633.865 where: short stacking energy: -270.494 Base-Backbone interact. energy: -2.231 local terms energy: -257.399494 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -78.552 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -973.279193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.279193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.879193 (E_RNA) where: Base-Base interactions energy: -588.066 where: short stacking energy: -253.213 Base-Backbone interact. energy: -1.446 local terms energy: -270.367519 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -63.059 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -75.329 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -839.663611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.663611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.863611 (E_RNA) where: Base-Base interactions energy: -499.520 where: short stacking energy: -220.989 Base-Backbone interact. energy: -0.255 local terms energy: -230.088494 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -818.016243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.016243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.816243 (E_RNA) where: Base-Base interactions energy: -463.066 where: short stacking energy: -211.503 Base-Backbone interact. energy: -1.070 local terms energy: -238.680987 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -752.077194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.077194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.677194 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -196.672 Base-Backbone interact. energy: -1.025 local terms energy: -220.078343 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -57.783 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -747.780716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.780716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.980716 (E_RNA) where: Base-Base interactions energy: -410.344 where: short stacking energy: -197.110 Base-Backbone interact. energy: 1.231 local terms energy: -228.868127 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -718.839816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.839816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.839816 (E_RNA) where: Base-Base interactions energy: -395.743 where: short stacking energy: -159.675 Base-Backbone interact. energy: 0.190 local terms energy: -215.286507 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1066.116535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.116535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.716535 (E_RNA) where: Base-Base interactions energy: -656.696 where: short stacking energy: -287.684 Base-Backbone interact. energy: -2.389 local terms energy: -293.631931 where: bonds (distance) C4'-P energy: -57.971 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -84.058 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1067.413962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.413962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.213962 (E_RNA) where: Base-Base interactions energy: -667.133 where: short stacking energy: -287.682 Base-Backbone interact. energy: 2.594 local terms energy: -287.674495 where: bonds (distance) C4'-P energy: -56.086 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -84.697 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1027.641727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.641727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.241727 (E_RNA) where: Base-Base interactions energy: -636.488 where: short stacking energy: -259.478 Base-Backbone interact. energy: -1.566 local terms energy: -276.187526 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -80.898 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1021.266489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.266489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.066489 (E_RNA) where: Base-Base interactions energy: -618.037 where: short stacking energy: -268.849 Base-Backbone interact. energy: -0.763 local terms energy: -287.267320 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -77.552 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -975.560211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.560211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.960211 (E_RNA) where: Base-Base interactions energy: -588.257 where: short stacking energy: -260.977 Base-Backbone interact. energy: 0.062 local terms energy: -275.765826 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -83.011 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -839.211564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.211564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.011564 (E_RNA) where: Base-Base interactions energy: -488.289 where: short stacking energy: -214.435 Base-Backbone interact. energy: -0.210 local terms energy: -235.512713 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -819.788891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.788891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.388891 (E_RNA) where: Base-Base interactions energy: -480.731 where: short stacking energy: -221.160 Base-Backbone interact. energy: 0.867 local terms energy: -226.525092 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -61.654 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -760.881602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.881602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.481602 (E_RNA) where: Base-Base interactions energy: -431.289 where: short stacking energy: -194.439 Base-Backbone interact. energy: -0.630 local terms energy: -215.562227 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -735.920596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.920596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.520596 (E_RNA) where: Base-Base interactions energy: -409.731 where: short stacking energy: -176.901 Base-Backbone interact. energy: -0.451 local terms energy: -212.338096 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -706.283276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.283276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083276 (E_RNA) where: Base-Base interactions energy: -391.659 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.125 local terms energy: -199.300128 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1076.724754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.724754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.524754 (E_RNA) where: Base-Base interactions energy: -664.765 where: short stacking energy: -286.001 Base-Backbone interact. energy: -0.616 local terms energy: -296.144222 where: bonds (distance) C4'-P energy: -56.948 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -84.842 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1054.359691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.359691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.159691 (E_RNA) where: Base-Base interactions energy: -647.239 where: short stacking energy: -291.168 Base-Backbone interact. energy: -0.712 local terms energy: -291.208431 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -86.270 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1026.004702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.004702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.804702 (E_RNA) where: Base-Base interactions energy: -627.973 where: short stacking energy: -263.513 Base-Backbone interact. energy: -1.632 local terms energy: -281.198887 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -77.905 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1025.916050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.916050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.316050 (E_RNA) where: Base-Base interactions energy: -641.867 where: short stacking energy: -266.890 Base-Backbone interact. energy: 0.273 local terms energy: -272.721561 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -82.448 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -986.283130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.283130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.883130 (E_RNA) where: Base-Base interactions energy: -604.662 where: short stacking energy: -272.854 Base-Backbone interact. energy: -1.272 local terms energy: -266.949457 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -74.903 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -863.401120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.401120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.201120 (E_RNA) where: Base-Base interactions energy: -483.018 where: short stacking energy: -220.147 Base-Backbone interact. energy: -0.113 local terms energy: -265.070323 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -63.961 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -832.987606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.987606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.387606 (E_RNA) where: Base-Base interactions energy: -486.217 where: short stacking energy: -221.836 Base-Backbone interact. energy: -0.771 local terms energy: -234.398790 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -752.936344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.936344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.136344 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -200.010 Base-Backbone interact. energy: -0.844 local terms energy: -213.348579 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -738.338266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.338266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.938266 (E_RNA) where: Base-Base interactions energy: -411.061 where: short stacking energy: -180.586 Base-Backbone interact. energy: 1.792 local terms energy: -215.669070 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -711.931628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.931628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.731628 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -180.290 Base-Backbone interact. energy: -0.767 local terms energy: -197.694921 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1086.378059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.378059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.178059 (E_RNA) where: Base-Base interactions energy: -670.463 where: short stacking energy: -279.700 Base-Backbone interact. energy: -0.257 local terms energy: -300.458761 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -49.264 tors. eta vs tors. theta energy: -84.040 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1062.756874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.756874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.156874 (E_RNA) where: Base-Base interactions energy: -660.621 where: short stacking energy: -273.811 Base-Backbone interact. energy: 0.616 local terms energy: -291.152040 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -66.840 flat angles P-C4'-P energy: -43.337 tors. eta vs tors. theta energy: -84.559 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1027.575683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.575683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.975683 (E_RNA) where: Base-Base interactions energy: -644.476 where: short stacking energy: -276.537 Base-Backbone interact. energy: -0.622 local terms energy: -270.877462 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -74.110 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1009.190054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.190054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.990054 (E_RNA) where: Base-Base interactions energy: -619.708 where: short stacking energy: -266.349 Base-Backbone interact. energy: -0.924 local terms energy: -273.357426 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -79.797 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -960.546536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.546536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.346537 (E_RNA) where: Base-Base interactions energy: -594.934 where: short stacking energy: -256.848 Base-Backbone interact. energy: -0.023 local terms energy: -250.389638 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -73.369 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -875.061803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.061803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.861803 (E_RNA) where: Base-Base interactions energy: -510.106 where: short stacking energy: -223.927 Base-Backbone interact. energy: 0.748 local terms energy: -250.504337 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -825.495155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.495155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.095155 (E_RNA) where: Base-Base interactions energy: -464.135 where: short stacking energy: -204.692 Base-Backbone interact. energy: -0.735 local terms energy: -247.224799 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -753.435850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.435850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.835850 (E_RNA) where: Base-Base interactions energy: -422.270 where: short stacking energy: -208.413 Base-Backbone interact. energy: -0.834 local terms energy: -218.731766 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -743.804906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.804906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.604906 (E_RNA) where: Base-Base interactions energy: -420.926 where: short stacking energy: -184.827 Base-Backbone interact. energy: -1.299 local terms energy: -206.379915 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -721.230429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.230429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.430429 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -191.219 Base-Backbone interact. energy: 1.601 local terms energy: -195.082534 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1072.822501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.822501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.622501 (E_RNA) where: Base-Base interactions energy: -653.126 where: short stacking energy: -271.319 Base-Backbone interact. energy: 0.063 local terms energy: -304.559273 where: bonds (distance) C4'-P energy: -58.924 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -75.988 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1059.281133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.281133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.881133 (E_RNA) where: Base-Base interactions energy: -646.682 where: short stacking energy: -268.621 Base-Backbone interact. energy: -1.414 local terms energy: -297.785838 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -85.370 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1021.951231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.951231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.551231 (E_RNA) where: Base-Base interactions energy: -643.730 where: short stacking energy: -259.633 Base-Backbone interact. energy: -1.673 local terms energy: -263.147748 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -75.342 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1007.478279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.478279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.078279 (E_RNA) where: Base-Base interactions energy: -611.378 where: short stacking energy: -261.435 Base-Backbone interact. energy: 1.762 local terms energy: -284.462155 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -69.314 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -78.070 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -937.445727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.445727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.045727 (E_RNA) where: Base-Base interactions energy: -560.451 where: short stacking energy: -238.209 Base-Backbone interact. energy: 1.773 local terms energy: -265.368210 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -63.846 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -876.431135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.431135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.031135 (E_RNA) where: Base-Base interactions energy: -506.397 where: short stacking energy: -228.675 Base-Backbone interact. energy: -0.988 local terms energy: -255.646312 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -71.908 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -759.442164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.442164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.842164 (E_RNA) where: Base-Base interactions energy: -438.287 where: short stacking energy: -190.134 Base-Backbone interact. energy: -0.409 local terms energy: -209.146491 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -794.524346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.524346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.124346 (E_RNA) where: Base-Base interactions energy: -456.539 where: short stacking energy: -207.887 Base-Backbone interact. energy: -0.763 local terms energy: -223.822148 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -58.622 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -748.755348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.755348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.555348 (E_RNA) where: Base-Base interactions energy: -418.297 where: short stacking energy: -183.544 Base-Backbone interact. energy: 1.594 local terms energy: -216.852397 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -691.874637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.874637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.474637 (E_RNA) where: Base-Base interactions energy: -368.620 where: short stacking energy: -165.004 Base-Backbone interact. energy: 2.736 local terms energy: -212.589796 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1081.926541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.926541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.526541 (E_RNA) where: Base-Base interactions energy: -674.365 where: short stacking energy: -288.493 Base-Backbone interact. energy: -1.400 local terms energy: -292.762139 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -56.866 flat angles C4'-P-C4' energy: -68.203 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -77.614 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1050.041344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.041344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.641344 (E_RNA) where: Base-Base interactions energy: -648.769 where: short stacking energy: -279.721 Base-Backbone interact. energy: -0.373 local terms energy: -287.499173 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -78.993 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -999.664672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.664672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.464672 (E_RNA) where: Base-Base interactions energy: -606.635 where: short stacking energy: -248.658 Base-Backbone interact. energy: 0.764 local terms energy: -278.593415 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -77.793 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -979.131270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.131270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.731270 (E_RNA) where: Base-Base interactions energy: -596.047 where: short stacking energy: -264.094 Base-Backbone interact. energy: -1.140 local terms energy: -268.544594 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -57.447 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -75.225 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1017.613845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.613845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.413845 (E_RNA) where: Base-Base interactions energy: -617.950 where: short stacking energy: -271.536 Base-Backbone interact. energy: -0.154 local terms energy: -284.309431 where: bonds (distance) C4'-P energy: -51.590 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -81.022 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -892.739745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.739745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.139745 (E_RNA) where: Base-Base interactions energy: -524.068 where: short stacking energy: -221.586 Base-Backbone interact. energy: 0.140 local terms energy: -257.211203 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -54.526 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -773.825169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.825169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.425169 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -205.732 Base-Backbone interact. energy: 0.654 local terms energy: -220.634512 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -65.505 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -789.689949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.689949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.889949 (E_RNA) where: Base-Base interactions energy: -464.184 where: short stacking energy: -222.664 Base-Backbone interact. energy: -0.618 local terms energy: -215.088080 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -742.252805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.252805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.652805 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -200.277 Base-Backbone interact. energy: -0.942 local terms energy: -215.648119 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -50.754 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -674.162148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.162148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.962148 (E_RNA) where: Base-Base interactions energy: -356.900 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.306 local terms energy: -201.756279 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1073.755987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.755987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.155987 (E_RNA) where: Base-Base interactions energy: -661.783 where: short stacking energy: -273.465 Base-Backbone interact. energy: -1.254 local terms energy: -299.118792 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -60.405 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -42.322 tors. eta vs tors. theta energy: -80.708 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1034.130584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.130584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.730584 (E_RNA) where: Base-Base interactions energy: -627.421 where: short stacking energy: -281.973 Base-Backbone interact. energy: 3.238 local terms energy: -296.547263 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -90.493 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1011.243722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.243722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.043722 (E_RNA) where: Base-Base interactions energy: -618.628 where: short stacking energy: -260.353 Base-Backbone interact. energy: -1.069 local terms energy: -276.346810 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -61.618 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -77.483 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -950.123007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.123007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.923007 (E_RNA) where: Base-Base interactions energy: -557.172 where: short stacking energy: -251.490 Base-Backbone interact. energy: 0.988 local terms energy: -278.739286 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -70.052 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1010.483865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.483865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.083865 (E_RNA) where: Base-Base interactions energy: -614.445 where: short stacking energy: -250.361 Base-Backbone interact. energy: -1.165 local terms energy: -281.474053 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -77.935 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -881.812894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.812894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.412894 (E_RNA) where: Base-Base interactions energy: -511.789 where: short stacking energy: -233.405 Base-Backbone interact. energy: -0.357 local terms energy: -256.267397 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -61.581 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -788.353324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.353324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.153324 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -202.864 Base-Backbone interact. energy: -1.084 local terms energy: -246.095270 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -62.770 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -58.982 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -797.799523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.799523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.799523 (E_RNA) where: Base-Base interactions energy: -478.009 where: short stacking energy: -216.697 Base-Backbone interact. energy: 2.652 local terms energy: -214.442132 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -747.141694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.141694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.541694 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -179.455 Base-Backbone interact. energy: -0.745 local terms energy: -224.605908 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -670.868635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.868635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.468635 (E_RNA) where: Base-Base interactions energy: -360.805 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.839 local terms energy: -195.824959 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1060.920716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.920716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.720716 (E_RNA) where: Base-Base interactions energy: -660.797 where: short stacking energy: -267.355 Base-Backbone interact. energy: -1.388 local terms energy: -283.535766 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -83.933 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1047.478150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.478150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.278150 (E_RNA) where: Base-Base interactions energy: -657.885 where: short stacking energy: -272.603 Base-Backbone interact. energy: -1.415 local terms energy: -272.978331 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -77.778 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1024.952785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.952785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.552785 (E_RNA) where: Base-Base interactions energy: -615.026 where: short stacking energy: -272.039 Base-Backbone interact. energy: -0.041 local terms energy: -296.485204 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -85.479 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1036.977269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.977269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.577269 (E_RNA) where: Base-Base interactions energy: -631.267 where: short stacking energy: -263.869 Base-Backbone interact. energy: 0.732 local terms energy: -293.042677 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -84.532 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -955.371770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.371770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.971770 (E_RNA) where: Base-Base interactions energy: -573.112 where: short stacking energy: -238.945 Base-Backbone interact. energy: -0.540 local terms energy: -268.319844 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -70.768 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -858.119629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.119629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.719629 (E_RNA) where: Base-Base interactions energy: -500.727 where: short stacking energy: -231.218 Base-Backbone interact. energy: 0.494 local terms energy: -244.486458 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -52.593 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -62.679 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -798.012348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.012348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.612348 (E_RNA) where: Base-Base interactions energy: -442.696 where: short stacking energy: -210.333 Base-Backbone interact. energy: -0.905 local terms energy: -241.010785 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -59.124 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -789.315742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.315742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.115742 (E_RNA) where: Base-Base interactions energy: -461.592 where: short stacking energy: -193.925 Base-Backbone interact. energy: 0.466 local terms energy: -212.989768 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -742.652366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.652366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.252366 (E_RNA) where: Base-Base interactions energy: -410.607 where: short stacking energy: -171.449 Base-Backbone interact. energy: -1.018 local terms energy: -217.627645 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -685.814836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.814836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.414836 (E_RNA) where: Base-Base interactions energy: -363.309 where: short stacking energy: -168.882 Base-Backbone interact. energy: -1.136 local terms energy: -207.969618 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1067.998750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.998750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.598750 (E_RNA) where: Base-Base interactions energy: -656.857 where: short stacking energy: -290.872 Base-Backbone interact. energy: -0.814 local terms energy: -296.927680 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -64.633 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -89.647 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1033.102136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.102136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.702136 (E_RNA) where: Base-Base interactions energy: -637.071 where: short stacking energy: -265.202 Base-Backbone interact. energy: -2.185 local terms energy: -280.445621 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -60.957 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -79.383 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1031.399410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.399410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.999410 (E_RNA) where: Base-Base interactions energy: -622.872 where: short stacking energy: -279.443 Base-Backbone interact. energy: -0.264 local terms energy: -294.864037 where: bonds (distance) C4'-P energy: -59.031 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -83.877 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1027.883373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.883373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.283373 (E_RNA) where: Base-Base interactions energy: -633.709 where: short stacking energy: -265.554 Base-Backbone interact. energy: 0.206 local terms energy: -282.780430 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -81.284 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -924.343181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.343181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.943181 (E_RNA) where: Base-Base interactions energy: -540.826 where: short stacking energy: -239.579 Base-Backbone interact. energy: -1.831 local terms energy: -268.285601 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -61.266 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -66.020 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -854.187929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.187929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.587929 (E_RNA) where: Base-Base interactions energy: -505.066 where: short stacking energy: -239.679 Base-Backbone interact. energy: -0.110 local terms energy: -237.411519 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -69.546 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -799.216428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.216428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.816428 (E_RNA) where: Base-Base interactions energy: -458.504 where: short stacking energy: -229.556 Base-Backbone interact. energy: -0.463 local terms energy: -226.849170 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -51.841 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -777.410636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.410636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.010636 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -206.468 Base-Backbone interact. energy: 0.870 local terms energy: -222.059426 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -54.775 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -694.583511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.583511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.983511 (E_RNA) where: Base-Base interactions energy: -378.857 where: short stacking energy: -172.121 Base-Backbone interact. energy: 1.353 local terms energy: -205.478961 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -698.179806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.179806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.579806 (E_RNA) where: Base-Base interactions energy: -363.045 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.748 local terms energy: -222.786714 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -59.750 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1087.022579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.022579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.622579 (E_RNA) where: Base-Base interactions energy: -665.874 where: short stacking energy: -295.727 Base-Backbone interact. energy: -0.504 local terms energy: -307.244729 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -43.592 tors. eta vs tors. theta energy: -89.633 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1046.795439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.795439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.595439 (E_RNA) where: Base-Base interactions energy: -633.929 where: short stacking energy: -277.727 Base-Backbone interact. energy: -3.381 local terms energy: -294.286133 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -79.018 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1026.398554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.398554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.198554 (E_RNA) where: Base-Base interactions energy: -631.827 where: short stacking energy: -271.921 Base-Backbone interact. energy: -1.128 local terms energy: -278.243263 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -82.266 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1022.857608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.857608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.457608 (E_RNA) where: Base-Base interactions energy: -619.683 where: short stacking energy: -277.466 Base-Backbone interact. energy: 0.167 local terms energy: -289.942160 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -85.215 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -900.559640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.559640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.959640 (E_RNA) where: Base-Base interactions energy: -545.303 where: short stacking energy: -238.099 Base-Backbone interact. energy: -0.447 local terms energy: -243.209536 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -63.655 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -891.950933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.950933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.750933 (E_RNA) where: Base-Base interactions energy: -532.064 where: short stacking energy: -223.481 Base-Backbone interact. energy: -1.077 local terms energy: -243.609490 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -69.906 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -847.439861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.439861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.239861 (E_RNA) where: Base-Base interactions energy: -483.818 where: short stacking energy: -217.711 Base-Backbone interact. energy: -2.166 local terms energy: -246.256530 where: bonds (distance) C4'-P energy: -55.048 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -52.631 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -753.836707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.836707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.836707 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -161.053 Base-Backbone interact. energy: 3.131 local terms energy: -230.310494 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -43.717 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -725.974720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.974720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.774720 (E_RNA) where: Base-Base interactions energy: -392.599 where: short stacking energy: -171.627 Base-Backbone interact. energy: -1.263 local terms energy: -216.912801 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -722.508048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.508048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.708048 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -180.500 Base-Backbone interact. energy: -0.642 local terms energy: -207.228837 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1082.328053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.328053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.128053 (E_RNA) where: Base-Base interactions energy: -669.213 where: short stacking energy: -294.602 Base-Backbone interact. energy: 1.215 local terms energy: -299.129575 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -89.510 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1045.264287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.264287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.064287 (E_RNA) where: Base-Base interactions energy: -640.295 where: short stacking energy: -269.554 Base-Backbone interact. energy: -1.621 local terms energy: -288.149095 where: bonds (distance) C4'-P energy: -58.593 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -63.509 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -72.749 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1018.138012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.138012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.938012 (E_RNA) where: Base-Base interactions energy: -625.636 where: short stacking energy: -272.286 Base-Backbone interact. energy: -0.891 local terms energy: -276.410976 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -49.940 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -81.536 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1030.633358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.633358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.433358 (E_RNA) where: Base-Base interactions energy: -614.321 where: short stacking energy: -268.356 Base-Backbone interact. energy: -0.362 local terms energy: -300.750076 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -57.780 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -46.224 tors. eta vs tors. theta energy: -84.599 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -893.756385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.756385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.556385 (E_RNA) where: Base-Base interactions energy: -539.673 where: short stacking energy: -241.733 Base-Backbone interact. energy: -1.986 local terms energy: -236.897016 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -68.207 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -878.457540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.457540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.257540 (E_RNA) where: Base-Base interactions energy: -517.629 where: short stacking energy: -225.805 Base-Backbone interact. energy: -0.310 local terms energy: -245.318476 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -54.818 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -817.303805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.303805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.103805 (E_RNA) where: Base-Base interactions energy: -451.549 where: short stacking energy: -207.271 Base-Backbone interact. energy: -0.969 local terms energy: -249.586345 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -59.110 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -782.919766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.919766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.719766 (E_RNA) where: Base-Base interactions energy: -437.454 where: short stacking energy: -187.384 Base-Backbone interact. energy: -1.224 local terms energy: -229.040969 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -51.597 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -710.736342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.736342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.536342 (E_RNA) where: Base-Base interactions energy: -396.048 where: short stacking energy: -174.724 Base-Backbone interact. energy: -0.851 local terms energy: -198.637297 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -744.815895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.815895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.015895 (E_RNA) where: Base-Base interactions energy: -401.044 where: short stacking energy: -177.348 Base-Backbone interact. energy: -0.515 local terms energy: -233.456000 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1082.914920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.914920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.714920 (E_RNA) where: Base-Base interactions energy: -669.779 where: short stacking energy: -304.413 Base-Backbone interact. energy: -1.509 local terms energy: -296.426451 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -53.330 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -86.367 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1038.951845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.951845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.551845 (E_RNA) where: Base-Base interactions energy: -642.724 where: short stacking energy: -269.410 Base-Backbone interact. energy: -0.926 local terms energy: -281.901714 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -60.108 flat angles C4'-P-C4' energy: -62.478 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -79.869 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1023.468599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.468599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.268599 (E_RNA) where: Base-Base interactions energy: -633.789 where: short stacking energy: -268.567 Base-Backbone interact. energy: -0.322 local terms energy: -274.158060 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -79.269 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1023.918582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.918582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.718582 (E_RNA) where: Base-Base interactions energy: -625.352 where: short stacking energy: -273.108 Base-Backbone interact. energy: -2.255 local terms energy: -281.111556 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -64.277 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -80.663 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -994.315645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.315645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.115645 (E_RNA) where: Base-Base interactions energy: -593.224 where: short stacking energy: -255.827 Base-Backbone interact. energy: -0.486 local terms energy: -285.405209 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -77.541 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -858.428725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.428725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.028725 (E_RNA) where: Base-Base interactions energy: -478.426 where: short stacking energy: -225.905 Base-Backbone interact. energy: -0.324 local terms energy: -266.279410 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -59.442 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -64.046 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -809.006136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.006136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.806136 (E_RNA) where: Base-Base interactions energy: -451.965 where: short stacking energy: -198.530 Base-Backbone interact. energy: 0.094 local terms energy: -241.934994 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -56.575 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -712.885827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.885827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.085827 (E_RNA) where: Base-Base interactions energy: -393.390 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.263 local terms energy: -209.433264 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -680.888015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.888015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.688015 (E_RNA) where: Base-Base interactions energy: -367.831 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.419 local terms energy: -197.438464 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -692.518729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.518729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.318729 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -186.892 Base-Backbone interact. energy: 2.047 local terms energy: -171.698274 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1076.150383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.150383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.950383 (E_RNA) where: Base-Base interactions energy: -647.688 where: short stacking energy: -281.760 Base-Backbone interact. energy: -0.090 local terms energy: -313.171971 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -61.910 flat angles C4'-P-C4' energy: -66.479 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -88.405 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1048.307455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.307455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.107455 (E_RNA) where: Base-Base interactions energy: -642.047 where: short stacking energy: -278.463 Base-Backbone interact. energy: -2.640 local terms energy: -288.420672 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -66.624 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -79.904 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1032.737706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.737706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.337706 (E_RNA) where: Base-Base interactions energy: -626.301 where: short stacking energy: -266.843 Base-Backbone interact. energy: 1.722 local terms energy: -294.758915 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -65.694 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -79.925 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1046.480319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.480319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.280319 (E_RNA) where: Base-Base interactions energy: -643.933 where: short stacking energy: -276.997 Base-Backbone interact. energy: -0.047 local terms energy: -287.300820 where: bonds (distance) C4'-P energy: -41.850 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -63.179 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -81.018 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -996.861875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.861875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.461875 (E_RNA) where: Base-Base interactions energy: -612.866 where: short stacking energy: -267.522 Base-Backbone interact. energy: -0.531 local terms energy: -270.065649 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -82.418 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -840.541429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.541429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.741429 (E_RNA) where: Base-Base interactions energy: -485.955 where: short stacking energy: -228.694 Base-Backbone interact. energy: 2.094 local terms energy: -246.881190 where: bonds (distance) C4'-P energy: -46.298 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -814.394203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.394203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.394203 (E_RNA) where: Base-Base interactions energy: -478.680 where: short stacking energy: -216.689 Base-Backbone interact. energy: -0.774 local terms energy: -226.940105 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -755.542203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.542203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.942203 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -195.718 Base-Backbone interact. energy: 2.613 local terms energy: -224.546654 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -715.063365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.063365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.463365 (E_RNA) where: Base-Base interactions energy: -405.822 where: short stacking energy: -182.897 Base-Backbone interact. energy: -0.718 local terms energy: -196.923470 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -641.980795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.980795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.580795 (E_RNA) where: Base-Base interactions energy: -344.543 where: short stacking energy: -131.210 Base-Backbone interact. energy: 1.269 local terms energy: -185.306775 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -45.989 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1068.809445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.809445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.209445 (E_RNA) where: Base-Base interactions energy: -662.977 where: short stacking energy: -283.509 Base-Backbone interact. energy: -0.405 local terms energy: -293.827932 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -46.559 tors. eta vs tors. theta energy: -87.745 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1049.122602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.122602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.922602 (E_RNA) where: Base-Base interactions energy: -642.495 where: short stacking energy: -286.034 Base-Backbone interact. energy: -1.141 local terms energy: -290.286757 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -55.570 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -89.846 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1022.807998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.807998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.607998 (E_RNA) where: Base-Base interactions energy: -631.614 where: short stacking energy: -271.993 Base-Backbone interact. energy: -1.296 local terms energy: -274.698322 where: bonds (distance) C4'-P energy: -49.866 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -78.224 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1019.464733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.464733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.264733 (E_RNA) where: Base-Base interactions energy: -619.296 where: short stacking energy: -267.807 Base-Backbone interact. energy: 1.494 local terms energy: -286.462267 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -77.159 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -992.004197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.004197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.804197 (E_RNA) where: Base-Base interactions energy: -607.493 where: short stacking energy: -274.967 Base-Backbone interact. energy: -0.611 local terms energy: -268.700644 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -82.864 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -824.288940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.288940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.688940 (E_RNA) where: Base-Base interactions energy: -461.628 where: short stacking energy: -208.028 Base-Backbone interact. energy: 2.902 local terms energy: -253.962638 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -55.075 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -822.869051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.869051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.669051 (E_RNA) where: Base-Base interactions energy: -482.498 where: short stacking energy: -219.162 Base-Backbone interact. energy: -0.598 local terms energy: -224.573207 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -55.146 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -733.505632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.505632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.905632 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -180.650 Base-Backbone interact. energy: -1.467 local terms energy: -222.149807 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -738.224723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.224723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.824723 (E_RNA) where: Base-Base interactions energy: -403.516 where: short stacking energy: -184.339 Base-Backbone interact. energy: -0.947 local terms energy: -220.361755 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -53.514 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -688.771772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.771772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.171772 (E_RNA) where: Base-Base interactions energy: -398.511 where: short stacking energy: -163.502 Base-Backbone interact. energy: 1.154 local terms energy: -179.814214 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1066.715749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.715749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.315749 (E_RNA) where: Base-Base interactions energy: -643.667 where: short stacking energy: -277.271 Base-Backbone interact. energy: 0.080 local terms energy: -309.728715 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -63.126 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -91.498 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1065.133622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.133622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.933622 (E_RNA) where: Base-Base interactions energy: -636.766 where: short stacking energy: -288.066 Base-Backbone interact. energy: -0.053 local terms energy: -313.114381 where: bonds (distance) C4'-P energy: -56.798 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -47.876 tors. eta vs tors. theta energy: -93.174 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1057.988010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.988010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.788010 (E_RNA) where: Base-Base interactions energy: -651.516 where: short stacking energy: -282.042 Base-Backbone interact. energy: -0.812 local terms energy: -290.460041 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -54.652 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -83.177 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1018.160829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.160829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.560829 (E_RNA) where: Base-Base interactions energy: -628.329 where: short stacking energy: -269.850 Base-Backbone interact. energy: -0.365 local terms energy: -277.866742 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -54.730 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -79.681 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -939.043843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.043843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.643843 (E_RNA) where: Base-Base interactions energy: -565.076 where: short stacking energy: -242.599 Base-Backbone interact. energy: -1.360 local terms energy: -259.207224 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -70.548 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -852.672947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.672947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.072947 (E_RNA) where: Base-Base interactions energy: -478.412 where: short stacking energy: -221.589 Base-Backbone interact. energy: -0.296 local terms energy: -262.364824 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -60.618 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -811.065086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.065086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.465086 (E_RNA) where: Base-Base interactions energy: -457.219 where: short stacking energy: -207.615 Base-Backbone interact. energy: 0.419 local terms energy: -242.665331 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -54.088 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -782.228430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.228430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.828430 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -195.625 Base-Backbone interact. energy: -0.571 local terms energy: -236.835068 where: bonds (distance) C4'-P energy: -60.324 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -734.491836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.491836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.891836 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -195.128 Base-Backbone interact. energy: -0.724 local terms energy: -211.909635 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -654.990007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.990007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.190007 (E_RNA) where: Base-Base interactions energy: -362.669 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.115 local terms energy: -182.406028 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1081.629830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.629830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.229830 (E_RNA) where: Base-Base interactions energy: -670.423 where: short stacking energy: -290.154 Base-Backbone interact. energy: -1.696 local terms energy: -296.110099 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -62.408 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -89.273 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1062.720223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.720223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.120223 (E_RNA) where: Base-Base interactions energy: -661.274 where: short stacking energy: -289.066 Base-Backbone interact. energy: -1.047 local terms energy: -288.798338 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -87.398 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1053.623059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.623059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.823059 (E_RNA) where: Base-Base interactions energy: -641.964 where: short stacking energy: -282.669 Base-Backbone interact. energy: -1.160 local terms energy: -300.698579 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -64.799 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -95.875 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1005.408145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.408145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.408145 (E_RNA) where: Base-Base interactions energy: -615.750 where: short stacking energy: -276.349 Base-Backbone interact. energy: -1.213 local terms energy: -280.445204 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -87.567 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -979.699661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.699661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.499661 (E_RNA) where: Base-Base interactions energy: -584.986 where: short stacking energy: -258.363 Base-Backbone interact. energy: -0.140 local terms energy: -279.374005 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -66.545 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -72.275 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -839.034168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.034168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.434168 (E_RNA) where: Base-Base interactions energy: -466.176 where: short stacking energy: -217.907 Base-Backbone interact. energy: -0.546 local terms energy: -260.711650 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -60.401 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -830.475066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.475066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.075066 (E_RNA) where: Base-Base interactions energy: -485.596 where: short stacking energy: -211.530 Base-Backbone interact. energy: -0.994 local terms energy: -230.485498 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -53.895 flat angles C4'-P-C4' energy: -54.710 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -55.790 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -750.054595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.054595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.454595 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -182.130 Base-Backbone interact. energy: 1.137 local terms energy: -224.980801 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -728.672065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.672065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.272065 (E_RNA) where: Base-Base interactions energy: -395.018 where: short stacking energy: -169.307 Base-Backbone interact. energy: -1.276 local terms energy: -218.978167 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -661.964918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.964918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564918 (E_RNA) where: Base-Base interactions energy: -351.661 where: short stacking energy: -146.765 Base-Backbone interact. energy: -1.062 local terms energy: -195.841322 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1073.715368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.715368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.315368 (E_RNA) where: Base-Base interactions energy: -668.484 where: short stacking energy: -287.408 Base-Backbone interact. energy: 0.532 local terms energy: -292.363633 where: bonds (distance) C4'-P energy: -60.653 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -59.971 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -82.629 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1068.577261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.577261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.177261 (E_RNA) where: Base-Base interactions energy: -659.333 where: short stacking energy: -286.416 Base-Backbone interact. energy: -0.417 local terms energy: -295.426470 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -84.641 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1031.430605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.430605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.230605 (E_RNA) where: Base-Base interactions energy: -640.280 where: short stacking energy: -278.793 Base-Backbone interact. energy: -1.806 local terms energy: -274.144654 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -82.030 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1034.257140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.257140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.057140 (E_RNA) where: Base-Base interactions energy: -646.162 where: short stacking energy: -278.737 Base-Backbone interact. energy: -0.835 local terms energy: -272.060478 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -57.111 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -82.295 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -978.414892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.414892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.214892 (E_RNA) where: Base-Base interactions energy: -599.492 where: short stacking energy: -263.298 Base-Backbone interact. energy: -1.023 local terms energy: -262.699636 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -854.640872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.640872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.440872 (E_RNA) where: Base-Base interactions energy: -490.436 where: short stacking energy: -233.403 Base-Backbone interact. energy: -0.442 local terms energy: -248.563054 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -875.373531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.373531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.973531 (E_RNA) where: Base-Base interactions energy: -507.290 where: short stacking energy: -210.336 Base-Backbone interact. energy: -0.781 local terms energy: -253.903165 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -744.438543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.438543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.838543 (E_RNA) where: Base-Base interactions energy: -439.218 where: short stacking energy: -193.494 Base-Backbone interact. energy: -0.214 local terms energy: -193.406155 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -711.388629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.388629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.188629 (E_RNA) where: Base-Base interactions energy: -391.944 where: short stacking energy: -176.964 Base-Backbone interact. energy: -0.724 local terms energy: -212.520862 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -700.512345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.512345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.712345 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.554 local terms energy: -212.323181 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1067.646160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.646160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.246160 (E_RNA) where: Base-Base interactions energy: -650.197 where: short stacking energy: -291.759 Base-Backbone interact. energy: -2.275 local terms energy: -301.774738 where: bonds (distance) C4'-P energy: -55.217 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -88.838 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1081.273213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.273213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.873213 (E_RNA) where: Base-Base interactions energy: -660.455 where: short stacking energy: -291.059 Base-Backbone interact. energy: 1.584 local terms energy: -309.003037 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -66.101 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -89.562 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1014.053627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.053627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.653627 (E_RNA) where: Base-Base interactions energy: -640.815 where: short stacking energy: -270.793 Base-Backbone interact. energy: -1.265 local terms energy: -258.574387 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -77.262 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1017.153087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.153087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.753087 (E_RNA) where: Base-Base interactions energy: -625.306 where: short stacking energy: -278.851 Base-Backbone interact. energy: -0.347 local terms energy: -278.099746 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -65.469 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -83.889 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -965.226377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.226377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.826377 (E_RNA) where: Base-Base interactions energy: -592.404 where: short stacking energy: -253.623 Base-Backbone interact. energy: -1.213 local terms energy: -258.209620 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -71.911 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -905.033455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.033455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.833455 (E_RNA) where: Base-Base interactions energy: -542.548 where: short stacking energy: -232.322 Base-Backbone interact. energy: 0.198 local terms energy: -247.483030 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -66.271 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -836.938071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.938071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.538071 (E_RNA) where: Base-Base interactions energy: -466.704 where: short stacking energy: -192.525 Base-Backbone interact. energy: -0.720 local terms energy: -256.114875 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -63.724 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -762.591317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.591317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.191317 (E_RNA) where: Base-Base interactions energy: -421.611 where: short stacking energy: -180.846 Base-Backbone interact. energy: -1.725 local terms energy: -225.855101 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -715.957970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.957970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.757970 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -170.308 Base-Backbone interact. energy: -0.275 local terms energy: -197.716963 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -699.644784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.644784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.444784 (E_RNA) where: Base-Base interactions energy: -375.444 where: short stacking energy: -172.035 Base-Backbone interact. energy: 0.641 local terms energy: -209.641311 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1074.451091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.451091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.051091 (E_RNA) where: Base-Base interactions energy: -659.840 where: short stacking energy: -307.700 Base-Backbone interact. energy: -0.175 local terms energy: -301.036525 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -90.809 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1057.761401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.761401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.561401 (E_RNA) where: Base-Base interactions energy: -648.118 where: short stacking energy: -277.352 Base-Backbone interact. energy: -0.959 local terms energy: -293.484143 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -61.094 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -81.760 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1015.814420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.814420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.014420 (E_RNA) where: Base-Base interactions energy: -625.353 where: short stacking energy: -263.335 Base-Backbone interact. energy: -0.490 local terms energy: -280.170781 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -80.202 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -985.966320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.966320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.766320 (E_RNA) where: Base-Base interactions energy: -606.457 where: short stacking energy: -240.027 Base-Backbone interact. energy: -2.048 local terms energy: -262.261527 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -69.426 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -965.149299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.149299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.949299 (E_RNA) where: Base-Base interactions energy: -580.444 where: short stacking energy: -236.024 Base-Backbone interact. energy: 0.176 local terms energy: -269.681740 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -60.884 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -879.682337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.682337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.882337 (E_RNA) where: Base-Base interactions energy: -525.361 where: short stacking energy: -211.894 Base-Backbone interact. energy: 1.845 local terms energy: -246.366853 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -834.898167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.898167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.698167 (E_RNA) where: Base-Base interactions energy: -481.475 where: short stacking energy: -210.584 Base-Backbone interact. energy: -0.873 local terms energy: -237.350122 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -58.495 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -765.202449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.202449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.802449 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -177.522 Base-Backbone interact. energy: 0.631 local terms energy: -225.526084 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -721.912115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.912115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.112115 (E_RNA) where: Base-Base interactions energy: -411.798 where: short stacking energy: -183.692 Base-Backbone interact. energy: 5.010 local terms energy: -205.323469 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -669.493618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.493618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.093618 (E_RNA) where: Base-Base interactions energy: -355.576 where: short stacking energy: -154.190 Base-Backbone interact. energy: -1.815 local terms energy: -198.702889 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1081.640501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.640501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.040501 (E_RNA) where: Base-Base interactions energy: -659.927 where: short stacking energy: -292.098 Base-Backbone interact. energy: -0.159 local terms energy: -309.954392 where: bonds (distance) C4'-P energy: -53.408 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -67.595 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -90.810 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1044.740725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.740725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.340725 (E_RNA) where: Base-Base interactions energy: -643.695 where: short stacking energy: -271.034 Base-Backbone interact. energy: -1.399 local terms energy: -286.246003 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -82.892 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1014.158196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.158196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.758196 (E_RNA) where: Base-Base interactions energy: -621.226 where: short stacking energy: -276.883 Base-Backbone interact. energy: -0.404 local terms energy: -279.128918 where: bonds (distance) C4'-P energy: -54.324 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -79.922 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -990.560237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.560237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.160237 (E_RNA) where: Base-Base interactions energy: -612.336 where: short stacking energy: -260.108 Base-Backbone interact. energy: -2.359 local terms energy: -262.465062 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -77.708 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -974.988469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.988469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.588469 (E_RNA) where: Base-Base interactions energy: -580.101 where: short stacking energy: -252.060 Base-Backbone interact. energy: -1.364 local terms energy: -280.123753 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -72.478 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -943.217432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.217432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.017432 (E_RNA) where: Base-Base interactions energy: -578.807 where: short stacking energy: -253.517 Base-Backbone interact. energy: -1.704 local terms energy: -247.506369 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -71.694 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -821.378535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.378535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.978535 (E_RNA) where: Base-Base interactions energy: -470.318 where: short stacking energy: -207.148 Base-Backbone interact. energy: -0.129 local terms energy: -237.531874 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -61.309 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -807.868747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.868747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.668747 (E_RNA) where: Base-Base interactions energy: -466.104 where: short stacking energy: -210.587 Base-Backbone interact. energy: -0.510 local terms energy: -226.055337 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -737.406617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.406617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.206617 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -180.151 Base-Backbone interact. energy: 1.456 local terms energy: -211.779657 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -665.117645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.117645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.917645 (E_RNA) where: Base-Base interactions energy: -350.510 where: short stacking energy: -157.704 Base-Backbone interact. energy: 0.277 local terms energy: -199.684312 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1077.636344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.636344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.436344 (E_RNA) where: Base-Base interactions energy: -669.083 where: short stacking energy: -278.553 Base-Backbone interact. energy: 1.182 local terms energy: -294.536069 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -49.131 tors. eta vs tors. theta energy: -85.670 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1039.998063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.998063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.798063 (E_RNA) where: Base-Base interactions energy: -630.884 where: short stacking energy: -279.981 Base-Backbone interact. energy: -0.786 local terms energy: -293.128467 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -86.708 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1034.547423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.547423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.347423 (E_RNA) where: Base-Base interactions energy: -639.006 where: short stacking energy: -267.742 Base-Backbone interact. energy: -1.198 local terms energy: -279.142894 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -65.150 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -77.787 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -986.816189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.816189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.616189 (E_RNA) where: Base-Base interactions energy: -597.734 where: short stacking energy: -256.838 Base-Backbone interact. energy: 0.892 local terms energy: -274.773430 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -82.415 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -968.239202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.239202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.439202 (E_RNA) where: Base-Base interactions energy: -591.576 where: short stacking energy: -248.111 Base-Backbone interact. energy: 0.548 local terms energy: -267.411449 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -904.429025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.429025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.029025 (E_RNA) where: Base-Base interactions energy: -544.813 where: short stacking energy: -218.701 Base-Backbone interact. energy: -0.877 local terms energy: -245.338457 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -817.461016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.461016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.061016 (E_RNA) where: Base-Base interactions energy: -461.228 where: short stacking energy: -212.424 Base-Backbone interact. energy: 0.111 local terms energy: -242.944116 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -812.692017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.692017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.292017 (E_RNA) where: Base-Base interactions energy: -464.864 where: short stacking energy: -201.139 Base-Backbone interact. energy: -1.453 local terms energy: -232.974895 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -731.948501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.948501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.748501 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -168.514 Base-Backbone interact. energy: 0.124 local terms energy: -214.119840 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -677.623041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.623041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623041 (E_RNA) where: Base-Base interactions energy: -371.257 where: short stacking energy: -163.755 Base-Backbone interact. energy: -1.188 local terms energy: -197.177585 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1081.674926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.674926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.474926 (E_RNA) where: Base-Base interactions energy: -652.310 where: short stacking energy: -285.669 Base-Backbone interact. energy: -0.917 local terms energy: -313.247917 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -55.961 flat angles C4'-P-C4' energy: -69.592 flat angles P-C4'-P energy: -46.072 tors. eta vs tors. theta energy: -85.395 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1040.944993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.944993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.544993 (E_RNA) where: Base-Base interactions energy: -648.164 where: short stacking energy: -282.446 Base-Backbone interact. energy: -1.129 local terms energy: -278.251939 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -87.889 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1028.718768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.718768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.518768 (E_RNA) where: Base-Base interactions energy: -622.334 where: short stacking energy: -276.763 Base-Backbone interact. energy: 1.100 local terms energy: -292.285643 where: bonds (distance) C4'-P energy: -55.934 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -44.592 tors. eta vs tors. theta energy: -75.379 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -993.367438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.367438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.967438 (E_RNA) where: Base-Base interactions energy: -599.811 where: short stacking energy: -264.033 Base-Backbone interact. energy: -0.834 local terms energy: -279.322963 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -46.318 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -78.073 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -973.368094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.368094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.768094 (E_RNA) where: Base-Base interactions energy: -595.229 where: short stacking energy: -256.175 Base-Backbone interact. energy: 1.266 local terms energy: -267.805092 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -78.497 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -897.796916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.796916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.596916 (E_RNA) where: Base-Base interactions energy: -536.160 where: short stacking energy: -247.384 Base-Backbone interact. energy: -1.371 local terms energy: -254.065841 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -67.102 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -810.328735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.328735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.128735 (E_RNA) where: Base-Base interactions energy: -454.601 where: short stacking energy: -199.960 Base-Backbone interact. energy: -0.305 local terms energy: -240.222901 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -53.926 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -803.914291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.914291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.514291 (E_RNA) where: Base-Base interactions energy: -449.328 where: short stacking energy: -204.612 Base-Backbone interact. energy: 4.063 local terms energy: -245.249077 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -62.161 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -697.551620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.551620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551620 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -175.394 Base-Backbone interact. energy: 0.037 local terms energy: -197.731547 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -679.127162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.127162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.927162 (E_RNA) where: Base-Base interactions energy: -368.192 where: short stacking energy: -150.384 Base-Backbone interact. energy: -1.794 local terms energy: -193.940372 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1075.252810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.252810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.852810 (E_RNA) where: Base-Base interactions energy: -652.857 where: short stacking energy: -281.826 Base-Backbone interact. energy: 0.118 local terms energy: -309.113756 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -80.558 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1060.078557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.078557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.878557 (E_RNA) where: Base-Base interactions energy: -657.551 where: short stacking energy: -283.333 Base-Backbone interact. energy: -1.036 local terms energy: -286.291445 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -83.983 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1029.722548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.722548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.322548 (E_RNA) where: Base-Base interactions energy: -632.657 where: short stacking energy: -269.938 Base-Backbone interact. energy: -0.175 local terms energy: -283.489888 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -58.405 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -82.103 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -949.843529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.843529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.243529 (E_RNA) where: Base-Base interactions energy: -567.235 where: short stacking energy: -233.342 Base-Backbone interact. energy: -1.564 local terms energy: -269.444064 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -976.986164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.986164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.586164 (E_RNA) where: Base-Base interactions energy: -595.425 where: short stacking energy: -263.270 Base-Backbone interact. energy: -2.568 local terms energy: -265.594048 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -67.952 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -907.120816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.120816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.920816 (E_RNA) where: Base-Base interactions energy: -537.036 where: short stacking energy: -218.573 Base-Backbone interact. energy: -1.329 local terms energy: -253.555887 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -68.751 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -817.331025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.331025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.931025 (E_RNA) where: Base-Base interactions energy: -475.223 where: short stacking energy: -240.987 Base-Backbone interact. energy: -0.713 local terms energy: -227.994908 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -59.881 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -761.177025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.177025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.777025 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -194.450 Base-Backbone interact. energy: 0.288 local terms energy: -224.230643 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -690.360881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.360881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.760881 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -170.504 Base-Backbone interact. energy: -0.545 local terms energy: -198.506572 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -707.702965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.702965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902965 (E_RNA) where: Base-Base interactions energy: -391.443 where: short stacking energy: -165.817 Base-Backbone interact. energy: -2.253 local terms energy: -204.206883 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1062.308520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.308520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.908520 (E_RNA) where: Base-Base interactions energy: -651.265 where: short stacking energy: -278.784 Base-Backbone interact. energy: 0.407 local terms energy: -298.050408 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -85.393 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1084.371730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.371730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.971730 (E_RNA) where: Base-Base interactions energy: -672.064 where: short stacking energy: -298.902 Base-Backbone interact. energy: -0.293 local terms energy: -298.615050 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -65.830 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -91.013 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1032.360506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.360506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.960506 (E_RNA) where: Base-Base interactions energy: -634.153 where: short stacking energy: -277.521 Base-Backbone interact. energy: -1.596 local terms energy: -283.211574 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -86.746 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -979.189321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.189321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.989321 (E_RNA) where: Base-Base interactions energy: -589.228 where: short stacking energy: -248.417 Base-Backbone interact. energy: 2.425 local terms energy: -277.186221 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -61.503 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -78.541 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -968.173325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.173325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.373325 (E_RNA) where: Base-Base interactions energy: -588.071 where: short stacking energy: -246.962 Base-Backbone interact. energy: 0.084 local terms energy: -270.386553 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -42.006 tors. eta vs tors. theta energy: -69.180 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -899.517100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.517100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.917100 (E_RNA) where: Base-Base interactions energy: -543.374 where: short stacking energy: -238.761 Base-Backbone interact. energy: -1.770 local terms energy: -242.773763 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -72.483 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -812.889573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.889573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.689573 (E_RNA) where: Base-Base interactions energy: -456.489 where: short stacking energy: -202.130 Base-Backbone interact. energy: -0.558 local terms energy: -240.643519 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -55.945 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -773.430362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.430362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.230362 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -199.710 Base-Backbone interact. energy: -0.775 local terms energy: -218.729321 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -706.589139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.589139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.789139 (E_RNA) where: Base-Base interactions energy: -377.663 where: short stacking energy: -174.787 Base-Backbone interact. energy: 3.428 local terms energy: -222.553864 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -718.261152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.261152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.861152 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -193.443 Base-Backbone interact. energy: -1.112 local terms energy: -195.306956 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1066.310354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.310354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.110354 (E_RNA) where: Base-Base interactions energy: -644.175 where: short stacking energy: -276.267 Base-Backbone interact. energy: -1.197 local terms energy: -305.737492 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -91.094 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1058.107895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.107895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.907895 (E_RNA) where: Base-Base interactions energy: -656.574 where: short stacking energy: -283.382 Base-Backbone interact. energy: -0.195 local terms energy: -286.138887 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -64.413 flat angles P-C4'-P energy: -40.425 tors. eta vs tors. theta energy: -84.107 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1032.916993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.916993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.516993 (E_RNA) where: Base-Base interactions energy: -645.624 where: short stacking energy: -269.556 Base-Backbone interact. energy: -0.507 local terms energy: -273.386143 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -78.367 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1001.344542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.344542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.944542 (E_RNA) where: Base-Base interactions energy: -608.606 where: short stacking energy: -256.580 Base-Backbone interact. energy: -0.870 local terms energy: -278.468593 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -63.551 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -72.315 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -980.483564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.483564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.083564 (E_RNA) where: Base-Base interactions energy: -604.238 where: short stacking energy: -260.924 Base-Backbone interact. energy: -0.607 local terms energy: -262.238910 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -47.829 tors. eta vs tors. theta energy: -74.485 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -893.555134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.555134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.155134 (E_RNA) where: Base-Base interactions energy: -537.876 where: short stacking energy: -229.196 Base-Backbone interact. energy: -1.952 local terms energy: -240.327269 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -857.377078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.377078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.177078 (E_RNA) where: Base-Base interactions energy: -484.874 where: short stacking energy: -218.073 Base-Backbone interact. energy: 0.656 local terms energy: -257.959065 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -768.019152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.019152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.619152 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.375 local terms energy: -226.714301 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -60.794 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -692.297235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.297235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.897235 (E_RNA) where: Base-Base interactions energy: -368.909 where: short stacking energy: -170.716 Base-Backbone interact. energy: 0.553 local terms energy: -210.541123 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -677.936022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.936022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.736022 (E_RNA) where: Base-Base interactions energy: -377.940 where: short stacking energy: -152.108 Base-Backbone interact. energy: 0.313 local terms energy: -185.109755 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1073.027584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.027584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.427584 (E_RNA) where: Base-Base interactions energy: -659.144 where: short stacking energy: -290.563 Base-Backbone interact. energy: 0.483 local terms energy: -302.766096 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -48.311 tors. eta vs tors. theta energy: -83.649 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1068.641448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.641448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.441448 (E_RNA) where: Base-Base interactions energy: -661.588 where: short stacking energy: -297.160 Base-Backbone interact. energy: -0.301 local terms energy: -291.552794 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -87.947 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1034.208947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.208947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.808947 (E_RNA) where: Base-Base interactions energy: -635.260 where: short stacking energy: -278.649 Base-Backbone interact. energy: 0.322 local terms energy: -285.871086 where: bonds (distance) C4'-P energy: -54.602 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -84.719 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -999.287853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.287853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.887853 (E_RNA) where: Base-Base interactions energy: -602.770 where: short stacking energy: -259.176 Base-Backbone interact. energy: -1.147 local terms energy: -281.970856 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -66.723 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -80.799 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -965.347861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.347861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.947861 (E_RNA) where: Base-Base interactions energy: -575.599 where: short stacking energy: -259.195 Base-Backbone interact. energy: 0.716 local terms energy: -277.065085 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -74.020 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -880.985311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.985311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.385311 (E_RNA) where: Base-Base interactions energy: -536.266 where: short stacking energy: -229.403 Base-Backbone interact. energy: -0.317 local terms energy: -232.802982 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -833.839918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.839918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.439918 (E_RNA) where: Base-Base interactions energy: -478.883 where: short stacking energy: -213.017 Base-Backbone interact. energy: 1.017 local terms energy: -242.573767 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -773.779123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.779123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.579123 (E_RNA) where: Base-Base interactions energy: -435.276 where: short stacking energy: -200.356 Base-Backbone interact. energy: 0.557 local terms energy: -223.859925 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -59.195 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -669.234831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.234831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.034831 (E_RNA) where: Base-Base interactions energy: -362.661 where: short stacking energy: -150.253 Base-Backbone interact. energy: 0.841 local terms energy: -192.214537 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -684.726705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.726705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.526705 (E_RNA) where: Base-Base interactions energy: -374.292 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.603 local terms energy: -203.631836 where: bonds (distance) C4'-P energy: -39.713 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1075.525415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.525415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.725415 (E_RNA) where: Base-Base interactions energy: -666.449 where: short stacking energy: -277.358 Base-Backbone interact. energy: -1.974 local terms energy: -297.302908 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -88.463 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1071.432622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.432622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.832622 (E_RNA) where: Base-Base interactions energy: -669.405 where: short stacking energy: -296.298 Base-Backbone interact. energy: 1.569 local terms energy: -291.997311 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -85.246 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1035.346231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.346231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.146231 (E_RNA) where: Base-Base interactions energy: -636.925 where: short stacking energy: -265.572 Base-Backbone interact. energy: -0.031 local terms energy: -283.189743 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -81.556 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -995.652523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.652523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.252523 (E_RNA) where: Base-Base interactions energy: -622.816 where: short stacking energy: -263.430 Base-Backbone interact. energy: 1.240 local terms energy: -260.676875 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -55.077 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -77.729 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -976.001863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.001863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.801863 (E_RNA) where: Base-Base interactions energy: -588.047 where: short stacking energy: -258.478 Base-Backbone interact. energy: -0.190 local terms energy: -272.564079 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -57.202 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -75.604 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -895.515357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.515357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.315357 (E_RNA) where: Base-Base interactions energy: -524.243 where: short stacking energy: -226.798 Base-Backbone interact. energy: -1.081 local terms energy: -254.991164 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -65.842 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -814.369366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.369366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.969366 (E_RNA) where: Base-Base interactions energy: -481.005 where: short stacking energy: -208.741 Base-Backbone interact. energy: 0.802 local terms energy: -220.766388 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -58.224 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -762.604151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.604151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.004151 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -190.188 Base-Backbone interact. energy: -0.328 local terms energy: -218.578208 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -694.341767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.341767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.741767 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -175.958 Base-Backbone interact. energy: 0.462 local terms energy: -189.251674 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -658.290248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.290248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.290248 (E_RNA) where: Base-Base interactions energy: -348.217 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.788 local terms energy: -201.285283 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -47.037 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1076.421652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.421652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.221652 (E_RNA) where: Base-Base interactions energy: -659.540 where: short stacking energy: -277.952 Base-Backbone interact. energy: -1.603 local terms energy: -300.078305 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -57.285 flat angles C4'-P-C4' energy: -64.324 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -86.555 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1053.173340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.173340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.773340 (E_RNA) where: Base-Base interactions energy: -641.195 where: short stacking energy: -289.522 Base-Backbone interact. energy: 1.140 local terms energy: -299.718212 where: bonds (distance) C4'-P energy: -55.257 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -62.132 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -81.385 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1055.572602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.572602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.372602 (E_RNA) where: Base-Base interactions energy: -637.693 where: short stacking energy: -274.198 Base-Backbone interact. energy: -1.163 local terms energy: -301.515994 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -87.487 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -985.039715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.039715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.639715 (E_RNA) where: Base-Base interactions energy: -594.288 where: short stacking energy: -250.297 Base-Backbone interact. energy: 0.744 local terms energy: -278.095627 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -953.663394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.663394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.463394 (E_RNA) where: Base-Base interactions energy: -580.273 where: short stacking energy: -241.695 Base-Backbone interact. energy: -2.072 local terms energy: -256.118096 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -42.326 tors. eta vs tors. theta energy: -70.061 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -893.782155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.782155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.382155 (E_RNA) where: Base-Base interactions energy: -521.553 where: short stacking energy: -219.748 Base-Backbone interact. energy: -0.968 local terms energy: -257.861140 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -69.621 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -814.676054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.676054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.276054 (E_RNA) where: Base-Base interactions energy: -467.141 where: short stacking energy: -200.514 Base-Backbone interact. energy: -3.263 local terms energy: -230.871399 where: bonds (distance) C4'-P energy: -44.482 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -53.556 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -760.942116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.942116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.542116 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -182.886 Base-Backbone interact. energy: 0.086 local terms energy: -240.329745 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -677.524612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.524612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.324612 (E_RNA) where: Base-Base interactions energy: -345.790 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.138 local terms energy: -216.396758 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -656.462238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.462238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.862238 (E_RNA) where: Base-Base interactions energy: -348.452 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.327 local terms energy: -196.082581 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1063.933891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.933891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.733891 (E_RNA) where: Base-Base interactions energy: -642.661 where: short stacking energy: -285.090 Base-Backbone interact. energy: -0.328 local terms energy: -305.745656 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -90.121 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1050.928362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.928362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.728362 (E_RNA) where: Base-Base interactions energy: -648.206 where: short stacking energy: -275.488 Base-Backbone interact. energy: -0.135 local terms energy: -287.387216 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -84.742 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1046.648960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.648960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.448960 (E_RNA) where: Base-Base interactions energy: -632.661 where: short stacking energy: -284.997 Base-Backbone interact. energy: -0.672 local terms energy: -298.115647 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -66.944 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -86.500 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1000.218723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.218723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.018723 (E_RNA) where: Base-Base interactions energy: -607.738 where: short stacking energy: -268.757 Base-Backbone interact. energy: -0.740 local terms energy: -276.540589 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -80.798 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -955.009864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.009864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.809864 (E_RNA) where: Base-Base interactions energy: -563.351 where: short stacking energy: -242.687 Base-Backbone interact. energy: -0.893 local terms energy: -275.565857 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -43.918 tors. eta vs tors. theta energy: -69.362 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -950.335556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.335556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.735556 (E_RNA) where: Base-Base interactions energy: -576.851 where: short stacking energy: -242.243 Base-Backbone interact. energy: -0.165 local terms energy: -261.719755 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -820.719278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.719278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.519278 (E_RNA) where: Base-Base interactions energy: -452.666 where: short stacking energy: -198.406 Base-Backbone interact. energy: -2.553 local terms energy: -250.300711 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -59.327 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -776.005573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.005573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.605573 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -199.014 Base-Backbone interact. energy: -0.766 local terms energy: -236.202306 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -668.923197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.923197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.723197 (E_RNA) where: Base-Base interactions energy: -352.606 where: short stacking energy: -159.622 Base-Backbone interact. energy: 0.121 local terms energy: -201.238893 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -671.373562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.373562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.573562 (E_RNA) where: Base-Base interactions energy: -363.536 where: short stacking energy: -162.841 Base-Backbone interact. energy: -1.405 local terms energy: -196.632423 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1068.405525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.405525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.805525 (E_RNA) where: Base-Base interactions energy: -660.782 where: short stacking energy: -278.018 Base-Backbone interact. energy: -2.332 local terms energy: -293.692359 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -58.686 flat angles P-C4'-P energy: -42.274 tors. eta vs tors. theta energy: -86.246 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1064.237882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.237882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.037882 (E_RNA) where: Base-Base interactions energy: -653.045 where: short stacking energy: -278.619 Base-Backbone interact. energy: -0.925 local terms energy: -295.067895 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -87.830 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1026.993802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.993802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.393802 (E_RNA) where: Base-Base interactions energy: -629.526 where: short stacking energy: -271.062 Base-Backbone interact. energy: -0.371 local terms energy: -285.496637 where: bonds (distance) C4'-P energy: -57.527 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -55.429 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -75.950 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -980.919589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.919589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.519589 (E_RNA) where: Base-Base interactions energy: -610.116 where: short stacking energy: -267.352 Base-Backbone interact. energy: -0.802 local terms energy: -256.602050 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -74.897 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -958.588227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.588227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.188227 (E_RNA) where: Base-Base interactions energy: -579.995 where: short stacking energy: -262.202 Base-Backbone interact. energy: -0.350 local terms energy: -264.843348 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -50.126 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -77.358 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -840.712885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.712885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.312885 (E_RNA) where: Base-Base interactions energy: -470.328 where: short stacking energy: -228.521 Base-Backbone interact. energy: -0.473 local terms energy: -256.512326 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -57.543 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -64.164 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -900.675377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.675377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.475377 (E_RNA) where: Base-Base interactions energy: -543.951 where: short stacking energy: -241.333 Base-Backbone interact. energy: -0.048 local terms energy: -241.476516 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -69.102 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -772.297237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.297237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.297237 (E_RNA) where: Base-Base interactions energy: -428.298 where: short stacking energy: -176.468 Base-Backbone interact. energy: -0.450 local terms energy: -235.548911 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -671.072233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.072233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.672233 (E_RNA) where: Base-Base interactions energy: -356.650 where: short stacking energy: -162.580 Base-Backbone interact. energy: 3.066 local terms energy: -204.087277 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -672.323947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.323947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.923947 (E_RNA) where: Base-Base interactions energy: -361.037 where: short stacking energy: -171.676 Base-Backbone interact. energy: -1.411 local terms energy: -196.476639 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1085.511914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.511914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.911914 (E_RNA) where: Base-Base interactions energy: -661.045 where: short stacking energy: -287.373 Base-Backbone interact. energy: 1.113 local terms energy: -313.980462 where: bonds (distance) C4'-P energy: -59.291 bonds (distance) P-C4' energy: -63.496 flat angles C4'-P-C4' energy: -63.827 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -86.019 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1064.312638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.312638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.912638 (E_RNA) where: Base-Base interactions energy: -640.312 where: short stacking energy: -275.941 Base-Backbone interact. energy: -0.435 local terms energy: -310.165467 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -68.141 flat angles P-C4'-P energy: -48.937 tors. eta vs tors. theta energy: -84.245 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1007.052516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.052516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.852516 (E_RNA) where: Base-Base interactions energy: -602.884 where: short stacking energy: -254.262 Base-Backbone interact. energy: -1.375 local terms energy: -287.594153 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -64.708 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -73.475 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1029.712925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.712925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.312925 (E_RNA) where: Base-Base interactions energy: -632.564 where: short stacking energy: -271.410 Base-Backbone interact. energy: -0.677 local terms energy: -283.071808 where: bonds (distance) C4'-P energy: -56.621 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -955.492117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.492117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.092117 (E_RNA) where: Base-Base interactions energy: -583.521 where: short stacking energy: -241.247 Base-Backbone interact. energy: -1.548 local terms energy: -257.023464 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -840.941008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.941008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.341008 (E_RNA) where: Base-Base interactions energy: -488.805 where: short stacking energy: -230.279 Base-Backbone interact. energy: -0.457 local terms energy: -240.078796 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -880.312927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.312927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.912927 (E_RNA) where: Base-Base interactions energy: -523.664 where: short stacking energy: -216.835 Base-Backbone interact. energy: -0.869 local terms energy: -242.379998 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -749.055357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.055357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.655357 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -187.769 Base-Backbone interact. energy: 0.183 local terms energy: -220.991895 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -688.922565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.922565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.922565 (E_RNA) where: Base-Base interactions energy: -380.008 where: short stacking energy: -172.486 Base-Backbone interact. energy: 1.679 local terms energy: -202.593653 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -653.923167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.923167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.523167 (E_RNA) where: Base-Base interactions energy: -345.642 where: short stacking energy: -155.868 Base-Backbone interact. energy: 3.534 local terms energy: -198.414599 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1085.826008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.826008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.026008 (E_RNA) where: Base-Base interactions energy: -669.996 where: short stacking energy: -298.188 Base-Backbone interact. energy: -0.093 local terms energy: -305.937002 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -87.239 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1062.402207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.402207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.202207 (E_RNA) where: Base-Base interactions energy: -640.536 where: short stacking energy: -276.900 Base-Backbone interact. energy: -0.490 local terms energy: -306.175967 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -64.604 flat angles P-C4'-P energy: -44.475 tors. eta vs tors. theta energy: -89.647 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1009.271494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.271494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.071494 (E_RNA) where: Base-Base interactions energy: -610.209 where: short stacking energy: -261.064 Base-Backbone interact. energy: -0.567 local terms energy: -283.295602 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -60.224 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -77.099 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1015.546561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.546561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.346561 (E_RNA) where: Base-Base interactions energy: -607.461 where: short stacking energy: -276.504 Base-Backbone interact. energy: -2.974 local terms energy: -289.911522 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -66.484 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -82.352 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -967.388791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.388791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.188791 (E_RNA) where: Base-Base interactions energy: -585.793 where: short stacking energy: -244.408 Base-Backbone interact. energy: -0.563 local terms energy: -265.832716 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -69.986 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -931.743234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.743234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.543234 (E_RNA) where: Base-Base interactions energy: -564.113 where: short stacking energy: -226.802 Base-Backbone interact. energy: -2.115 local terms energy: -250.315452 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -46.926 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -64.136 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -829.811492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.811492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.411492 (E_RNA) where: Base-Base interactions energy: -476.603 where: short stacking energy: -221.797 Base-Backbone interact. energy: -0.278 local terms energy: -239.531024 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -65.168 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -770.893983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.893983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.693983 (E_RNA) where: Base-Base interactions energy: -448.102 where: short stacking energy: -192.316 Base-Backbone interact. energy: -1.294 local terms energy: -206.297658 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -726.622237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.622237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.022237 (E_RNA) where: Base-Base interactions energy: -402.121 where: short stacking energy: -183.117 Base-Backbone interact. energy: -1.169 local terms energy: -211.731871 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -52.377 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -680.627669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.627669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.827669 (E_RNA) where: Base-Base interactions energy: -353.970 where: short stacking energy: -139.961 Base-Backbone interact. energy: 0.010 local terms energy: -216.868566 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1076.757915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.757915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.557915 (E_RNA) where: Base-Base interactions energy: -658.817 where: short stacking energy: -293.889 Base-Backbone interact. energy: -0.730 local terms energy: -302.011196 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -50.584 flat angles C4'-P-C4' energy: -66.972 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -92.542 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1070.144904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.144904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.744904 (E_RNA) where: Base-Base interactions energy: -643.584 where: short stacking energy: -279.446 Base-Backbone interact. energy: 0.043 local terms energy: -313.204510 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -67.283 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -86.428 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1030.639488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.639488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.239488 (E_RNA) where: Base-Base interactions energy: -612.406 where: short stacking energy: -250.389 Base-Backbone interact. energy: -1.727 local terms energy: -303.106402 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -59.367 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -82.004 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1031.309424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.309424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.709424 (E_RNA) where: Base-Base interactions energy: -635.768 where: short stacking energy: -271.936 Base-Backbone interact. energy: -0.010 local terms energy: -283.932163 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -49.531 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -84.793 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -958.751769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.751769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.551769 (E_RNA) where: Base-Base interactions energy: -582.169 where: short stacking energy: -249.755 Base-Backbone interact. energy: -4.046 local terms energy: -257.337359 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -69.447 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -915.039862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.039862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.839862 (E_RNA) where: Base-Base interactions energy: -563.767 where: short stacking energy: -246.660 Base-Backbone interact. energy: -0.302 local terms energy: -235.770527 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -68.137 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -782.056540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.056540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.656540 (E_RNA) where: Base-Base interactions energy: -440.549 where: short stacking energy: -194.858 Base-Backbone interact. energy: -1.311 local terms energy: -226.797161 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -789.850722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.850722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.650722 (E_RNA) where: Base-Base interactions energy: -450.396 where: short stacking energy: -208.177 Base-Backbone interact. energy: 0.979 local terms energy: -225.233359 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -64.241 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -687.359922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.359922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.759922 (E_RNA) where: Base-Base interactions energy: -368.807 where: short stacking energy: -147.425 Base-Backbone interact. energy: 0.645 local terms energy: -207.598505 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -666.867725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.867725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.267725 (E_RNA) where: Base-Base interactions energy: -369.121 where: short stacking energy: -170.408 Base-Backbone interact. energy: 0.351 local terms energy: -186.497959 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1085.793837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.793837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.393838 (E_RNA) where: Base-Base interactions energy: -683.806 where: short stacking energy: -305.012 Base-Backbone interact. energy: 1.240 local terms energy: -289.827990 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -89.031 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1052.553058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.553058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.953058 (E_RNA) where: Base-Base interactions energy: -651.930 where: short stacking energy: -274.942 Base-Backbone interact. energy: -0.524 local terms energy: -288.499267 where: bonds (distance) C4'-P energy: -55.688 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -66.288 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -71.722 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1048.757744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.757744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.557744 (E_RNA) where: Base-Base interactions energy: -633.998 where: short stacking energy: -279.198 Base-Backbone interact. energy: -2.530 local terms energy: -297.029951 where: bonds (distance) C4'-P energy: -54.171 bonds (distance) P-C4' energy: -60.044 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -83.085 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1034.148935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.148935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.948935 (E_RNA) where: Base-Base interactions energy: -641.691 where: short stacking energy: -275.212 Base-Backbone interact. energy: 1.891 local terms energy: -279.149319 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -82.333 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -985.331084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.331084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.131084 (E_RNA) where: Base-Base interactions energy: -617.714 where: short stacking energy: -269.890 Base-Backbone interact. energy: -2.062 local terms energy: -250.354774 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -929.949683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.949683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.549683 (E_RNA) where: Base-Base interactions energy: -566.318 where: short stacking energy: -234.610 Base-Backbone interact. energy: -1.330 local terms energy: -248.900786 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -64.819 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -771.269937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.269937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.069937 (E_RNA) where: Base-Base interactions energy: -424.295 where: short stacking energy: -196.470 Base-Backbone interact. energy: -0.235 local terms energy: -231.539678 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -52.550 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -818.521061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.521061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.321061 (E_RNA) where: Base-Base interactions energy: -461.889 where: short stacking energy: -207.532 Base-Backbone interact. energy: -2.514 local terms energy: -238.918314 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -53.825 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -655.809322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.809322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.209322 (E_RNA) where: Base-Base interactions energy: -345.981 where: short stacking energy: -146.353 Base-Backbone interact. energy: 0.712 local terms energy: -198.940355 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -48.887 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -692.207155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.207155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.407155 (E_RNA) where: Base-Base interactions energy: -365.500 where: short stacking energy: -165.362 Base-Backbone interact. energy: 0.066 local terms energy: -216.973008 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1088.301874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.301874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.901874 (E_RNA) where: Base-Base interactions energy: -675.993 where: short stacking energy: -307.486 Base-Backbone interact. energy: 1.572 local terms energy: -300.480494 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -66.403 flat angles P-C4'-P energy: -44.329 tors. eta vs tors. theta energy: -85.820 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1066.537231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.537231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.337231 (E_RNA) where: Base-Base interactions energy: -641.988 where: short stacking energy: -292.608 Base-Backbone interact. energy: -0.519 local terms energy: -308.830467 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -56.409 flat angles C4'-P-C4' energy: -64.741 flat angles P-C4'-P energy: -42.850 tors. eta vs tors. theta energy: -91.352 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1036.338042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.338042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.138042 (E_RNA) where: Base-Base interactions energy: -647.266 where: short stacking energy: -279.223 Base-Backbone interact. energy: -0.205 local terms energy: -273.666594 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -88.072 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1032.474167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.474167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.874167 (E_RNA) where: Base-Base interactions energy: -652.296 where: short stacking energy: -268.598 Base-Backbone interact. energy: -0.691 local terms energy: -267.887239 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -80.479 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -987.234592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.234592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.034592 (E_RNA) where: Base-Base interactions energy: -619.946 where: short stacking energy: -256.081 Base-Backbone interact. energy: -0.079 local terms energy: -252.008819 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -79.878 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -938.514087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.514087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.314087 (E_RNA) where: Base-Base interactions energy: -576.162 where: short stacking energy: -248.303 Base-Backbone interact. energy: -1.155 local terms energy: -245.996831 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -64.848 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -802.371475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.371475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.971475 (E_RNA) where: Base-Base interactions energy: -458.555 where: short stacking energy: -202.532 Base-Backbone interact. energy: -2.801 local terms energy: -227.615360 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -765.853118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.853118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.653118 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -188.395 Base-Backbone interact. energy: -1.011 local terms energy: -225.131268 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -54.424 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -668.397569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.397569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.997569 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.754 local terms energy: -203.180052 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -658.382620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.382620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.182620 (E_RNA) where: Base-Base interactions energy: -370.164 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.703 local terms energy: -172.315860 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1078.171623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.171623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.971623 (E_RNA) where: Base-Base interactions energy: -670.437 where: short stacking energy: -284.614 Base-Backbone interact. energy: 0.625 local terms energy: -293.159129 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -65.312 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -81.408 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1062.160881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.160881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.760881 (E_RNA) where: Base-Base interactions energy: -658.790 where: short stacking energy: -297.899 Base-Backbone interact. energy: -0.650 local terms energy: -289.320913 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -88.423 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1037.965293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.965293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.565293 (E_RNA) where: Base-Base interactions energy: -657.859 where: short stacking energy: -277.935 Base-Backbone interact. energy: -1.027 local terms energy: -265.679273 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -81.022 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1032.545511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.545511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.345511 (E_RNA) where: Base-Base interactions energy: -624.160 where: short stacking energy: -272.411 Base-Backbone interact. energy: -2.794 local terms energy: -290.391676 where: bonds (distance) C4'-P energy: -55.221 bonds (distance) P-C4' energy: -63.348 flat angles C4'-P-C4' energy: -56.339 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -76.753 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -986.549415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.549415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.349415 (E_RNA) where: Base-Base interactions energy: -606.956 where: short stacking energy: -256.445 Base-Backbone interact. energy: -2.073 local terms energy: -262.320082 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -77.134 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -936.183339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.183339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.983339 (E_RNA) where: Base-Base interactions energy: -573.830 where: short stacking energy: -237.798 Base-Backbone interact. energy: -1.078 local terms energy: -246.076193 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -803.520130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.520130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.920130 (E_RNA) where: Base-Base interactions energy: -459.902 where: short stacking energy: -201.649 Base-Backbone interact. energy: 1.253 local terms energy: -233.270431 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -58.323 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -696.223147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.223147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.823147 (E_RNA) where: Base-Base interactions energy: -376.862 where: short stacking energy: -173.858 Base-Backbone interact. energy: 0.299 local terms energy: -206.259858 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -748.677086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.677086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.277086 (E_RNA) where: Base-Base interactions energy: -415.627 where: short stacking energy: -188.797 Base-Backbone interact. energy: -0.212 local terms energy: -219.438473 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -675.119167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.119167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.119167 (E_RNA) where: Base-Base interactions energy: -400.010 where: short stacking energy: -179.955 Base-Backbone interact. energy: -0.389 local terms energy: -166.720373 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1082.641952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.641952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.441952 (E_RNA) where: Base-Base interactions energy: -659.351 where: short stacking energy: -290.650 Base-Backbone interact. energy: 3.146 local terms energy: -311.236883 where: bonds (distance) C4'-P energy: -56.971 bonds (distance) P-C4' energy: -60.363 flat angles C4'-P-C4' energy: -67.924 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -81.645 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1078.439079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.439079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.039079 (E_RNA) where: Base-Base interactions energy: -662.904 where: short stacking energy: -285.316 Base-Backbone interact. energy: -0.514 local terms energy: -301.620691 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -62.174 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -91.519 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1054.740652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.740652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.340652 (E_RNA) where: Base-Base interactions energy: -646.651 where: short stacking energy: -289.660 Base-Backbone interact. energy: -0.543 local terms energy: -294.146974 where: bonds (distance) C4'-P energy: -60.513 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -83.107 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1043.118727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.118727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.718727 (E_RNA) where: Base-Base interactions energy: -629.088 where: short stacking energy: -269.302 Base-Backbone interact. energy: -0.235 local terms energy: -300.396116 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -55.471 flat angles C4'-P-C4' energy: -65.947 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -79.627 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1010.355332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.355332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.555332 (E_RNA) where: Base-Base interactions energy: -621.907 where: short stacking energy: -258.866 Base-Backbone interact. energy: 0.472 local terms energy: -279.119872 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -81.028 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -929.980452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.980452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.780452 (E_RNA) where: Base-Base interactions energy: -556.479 where: short stacking energy: -224.815 Base-Backbone interact. energy: -1.812 local terms energy: -256.488953 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -70.144 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -812.970331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.970331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.770331 (E_RNA) where: Base-Base interactions energy: -470.224 where: short stacking energy: -217.585 Base-Backbone interact. energy: -1.576 local terms energy: -225.970000 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -709.996052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.996052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.596052 (E_RNA) where: Base-Base interactions energy: -382.036 where: short stacking energy: -184.077 Base-Backbone interact. energy: -0.801 local terms energy: -213.758323 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -694.751149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.751149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351149 (E_RNA) where: Base-Base interactions energy: -364.717 where: short stacking energy: -166.777 Base-Backbone interact. energy: 0.859 local terms energy: -217.492554 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -53.888 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -704.747806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.747806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.947806 (E_RNA) where: Base-Base interactions energy: -385.539 where: short stacking energy: -159.191 Base-Backbone interact. energy: 0.232 local terms energy: -209.640653 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1063.880334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.880334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.480334 (E_RNA) where: Base-Base interactions energy: -638.647 where: short stacking energy: -287.194 Base-Backbone interact. energy: -1.507 local terms energy: -310.326104 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -63.760 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -48.197 tors. eta vs tors. theta energy: -83.190 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1054.879678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.879678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.679678 (E_RNA) where: Base-Base interactions energy: -640.037 where: short stacking energy: -275.322 Base-Backbone interact. energy: -1.475 local terms energy: -298.167982 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -83.346 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1052.564264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.564264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.164264 (E_RNA) where: Base-Base interactions energy: -654.979 where: short stacking energy: -280.684 Base-Backbone interact. energy: -1.345 local terms energy: -282.840090 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -57.863 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -80.905 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1010.518618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.518618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.918618 (E_RNA) where: Base-Base interactions energy: -632.825 where: short stacking energy: -288.021 Base-Backbone interact. energy: -1.024 local terms energy: -265.069817 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -54.487 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -87.337 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -994.119443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.119443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.919443 (E_RNA) where: Base-Base interactions energy: -616.328 where: short stacking energy: -259.693 Base-Backbone interact. energy: -0.756 local terms energy: -261.835237 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -79.465 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -939.182628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.182628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.982628 (E_RNA) where: Base-Base interactions energy: -567.462 where: short stacking energy: -246.146 Base-Backbone interact. energy: -1.446 local terms energy: -255.074773 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -77.164 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -807.177027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.177027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.977027 (E_RNA) where: Base-Base interactions energy: -445.549 where: short stacking energy: -198.075 Base-Backbone interact. energy: -0.896 local terms energy: -245.531858 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -728.721661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.721661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.321661 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -173.267 Base-Backbone interact. energy: -1.624 local terms energy: -204.036629 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -727.192236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.192236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.992236 (E_RNA) where: Base-Base interactions energy: -405.505 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.434 local terms energy: -206.053038 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -684.044214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.044214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.844214 (E_RNA) where: Base-Base interactions energy: -380.362 where: short stacking energy: -175.239 Base-Backbone interact. energy: -0.546 local terms energy: -187.936091 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1078.833313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.833313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.633313 (E_RNA) where: Base-Base interactions energy: -674.819 where: short stacking energy: -280.631 Base-Backbone interact. energy: 0.778 local terms energy: -289.592531 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -62.815 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -80.114 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1057.662947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.662947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.462947 (E_RNA) where: Base-Base interactions energy: -646.092 where: short stacking energy: -285.724 Base-Backbone interact. energy: 0.227 local terms energy: -296.598661 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -62.167 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -83.575 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1046.750645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.750645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.150645 (E_RNA) where: Base-Base interactions energy: -648.728 where: short stacking energy: -284.295 Base-Backbone interact. energy: -0.058 local terms energy: -286.364822 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -67.207 flat angles P-C4'-P energy: -44.650 tors. eta vs tors. theta energy: -78.944 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1025.033239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.033239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.633239 (E_RNA) where: Base-Base interactions energy: -621.803 where: short stacking energy: -263.075 Base-Backbone interact. energy: -0.699 local terms energy: -289.131196 where: bonds (distance) C4'-P energy: -60.148 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -81.080 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -997.675391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.675391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.275391 (E_RNA) where: Base-Base interactions energy: -610.520 where: short stacking energy: -274.036 Base-Backbone interact. energy: -0.453 local terms energy: -273.302706 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -51.341 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -80.985 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -934.464047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.464047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.064047 (E_RNA) where: Base-Base interactions energy: -571.593 where: short stacking energy: -237.286 Base-Backbone interact. energy: -3.666 local terms energy: -245.805074 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -67.453 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -796.948858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.948858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.348858 (E_RNA) where: Base-Base interactions energy: -469.080 where: short stacking energy: -203.788 Base-Backbone interact. energy: -1.134 local terms energy: -215.134877 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -53.069 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -736.024066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.024066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.624066 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -190.501 Base-Backbone interact. energy: -0.752 local terms energy: -201.631139 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -705.549851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.549851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.149851 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -173.019 Base-Backbone interact. energy: 0.129 local terms energy: -197.086071 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -30.569 tors. eta vs tors. theta energy: -29.240 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -688.231046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.231046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.831046 (E_RNA) where: Base-Base interactions energy: -358.192 where: short stacking energy: -156.338 Base-Backbone interact. energy: 0.098 local terms energy: -216.736472 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1070.099970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.099970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.899970 (E_RNA) where: Base-Base interactions energy: -661.772 where: short stacking energy: -280.450 Base-Backbone interact. energy: 1.047 local terms energy: -294.174732 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -61.924 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -86.561 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1068.830788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.830788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.630788 (E_RNA) where: Base-Base interactions energy: -648.783 where: short stacking energy: -292.213 Base-Backbone interact. energy: 0.217 local terms energy: -305.064740 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -59.155 flat angles P-C4'-P energy: -49.162 tors. eta vs tors. theta energy: -90.329 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1045.722677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.722677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.522677 (E_RNA) where: Base-Base interactions energy: -629.563 where: short stacking energy: -279.035 Base-Backbone interact. energy: -0.653 local terms energy: -300.307411 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -47.771 tors. eta vs tors. theta energy: -77.317 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1004.225908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.225908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.825908 (E_RNA) where: Base-Base interactions energy: -617.841 where: short stacking energy: -263.519 Base-Backbone interact. energy: 1.403 local terms energy: -274.387602 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -74.856 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1008.483718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.483718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.283718 (E_RNA) where: Base-Base interactions energy: -619.445 where: short stacking energy: -274.339 Base-Backbone interact. energy: -1.376 local terms energy: -272.463526 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -82.779 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -822.784035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.784035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.984035 (E_RNA) where: Base-Base interactions energy: -468.564 where: short stacking energy: -214.635 Base-Backbone interact. energy: -0.559 local terms energy: -243.860725 where: bonds (distance) C4'-P energy: -53.173 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -55.926 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -889.167988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.167988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.767988 (E_RNA) where: Base-Base interactions energy: -523.359 where: short stacking energy: -235.435 Base-Backbone interact. energy: -0.243 local terms energy: -252.165902 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -745.174388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.174388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.974388 (E_RNA) where: Base-Base interactions energy: -404.526 where: short stacking energy: -178.253 Base-Backbone interact. energy: -1.973 local terms energy: -232.475443 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -697.079310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.079310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.279310 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.366 local terms energy: -206.977361 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -696.201491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.201491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.801491 (E_RNA) where: Base-Base interactions energy: -388.854 where: short stacking energy: -162.477 Base-Backbone interact. energy: 0.472 local terms energy: -194.419972 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1086.603705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.603705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.203705 (E_RNA) where: Base-Base interactions energy: -669.842 where: short stacking energy: -298.779 Base-Backbone interact. energy: -0.316 local terms energy: -303.045963 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -63.627 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -89.556 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1063.238861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.238861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.838861 (E_RNA) where: Base-Base interactions energy: -658.377 where: short stacking energy: -296.401 Base-Backbone interact. energy: -0.794 local terms energy: -290.668053 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -88.127 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1045.296193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.296193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.896193 (E_RNA) where: Base-Base interactions energy: -655.919 where: short stacking energy: -294.381 Base-Backbone interact. energy: -0.308 local terms energy: -275.669279 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -84.932 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1000.029961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.029961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.829961 (E_RNA) where: Base-Base interactions energy: -608.226 where: short stacking energy: -254.507 Base-Backbone interact. energy: -0.934 local terms energy: -275.669611 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -78.927 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1013.741672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.741672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.341672 (E_RNA) where: Base-Base interactions energy: -616.740 where: short stacking energy: -263.898 Base-Backbone interact. energy: -0.692 local terms energy: -282.909420 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -67.600 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -84.473 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -873.283988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.283988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.883988 (E_RNA) where: Base-Base interactions energy: -504.425 where: short stacking energy: -233.634 Base-Backbone interact. energy: -0.564 local terms energy: -254.895007 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -70.296 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -890.375137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.375137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.175137 (E_RNA) where: Base-Base interactions energy: -521.056 where: short stacking energy: -224.729 Base-Backbone interact. energy: 0.016 local terms energy: -254.134458 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -49.370 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -776.790689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.790689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.590689 (E_RNA) where: Base-Base interactions energy: -448.580 where: short stacking energy: -193.287 Base-Backbone interact. energy: -0.838 local terms energy: -212.172070 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -714.774735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.774735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.574735 (E_RNA) where: Base-Base interactions energy: -396.228 where: short stacking energy: -173.645 Base-Backbone interact. energy: 0.860 local terms energy: -204.206228 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -664.715446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.715446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.315446 (E_RNA) where: Base-Base interactions energy: -369.599 where: short stacking energy: -150.808 Base-Backbone interact. energy: -1.862 local terms energy: -179.854323 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1081.702628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.702628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.502628 (E_RNA) where: Base-Base interactions energy: -658.999 where: short stacking energy: -295.837 Base-Backbone interact. energy: -0.293 local terms energy: -307.211047 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -64.306 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -84.707 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1058.901120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.901120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.301120 (E_RNA) where: Base-Base interactions energy: -657.917 where: short stacking energy: -296.663 Base-Backbone interact. energy: 1.145 local terms energy: -290.529229 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -64.518 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -87.035 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1041.693697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.693697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.293697 (E_RNA) where: Base-Base interactions energy: -638.897 where: short stacking energy: -270.609 Base-Backbone interact. energy: -0.243 local terms energy: -289.153432 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -83.524 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1016.915920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.915920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.715920 (E_RNA) where: Base-Base interactions energy: -630.131 where: short stacking energy: -278.516 Base-Backbone interact. energy: -0.298 local terms energy: -271.287342 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -85.279 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1008.463555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.463555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.063555 (E_RNA) where: Base-Base interactions energy: -619.416 where: short stacking energy: -269.345 Base-Backbone interact. energy: -0.452 local terms energy: -275.195742 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -84.616 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -873.055516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.055516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.855516 (E_RNA) where: Base-Base interactions energy: -523.904 where: short stacking energy: -217.906 Base-Backbone interact. energy: -1.254 local terms energy: -232.697721 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -826.597626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.597626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.997626 (E_RNA) where: Base-Base interactions energy: -466.629 where: short stacking energy: -232.357 Base-Backbone interact. energy: -0.458 local terms energy: -247.910758 where: bonds (distance) C4'-P energy: -52.260 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -751.375723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.375723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.175723 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -187.820 Base-Backbone interact. energy: -1.676 local terms energy: -221.574544 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -751.505322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.505322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.305322 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -192.059 Base-Backbone interact. energy: 0.996 local terms energy: -217.426669 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -672.038044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.038044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.438044 (E_RNA) where: Base-Base interactions energy: -351.375 where: short stacking energy: -149.696 Base-Backbone interact. energy: 4.562 local terms energy: -213.625568 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1062.857358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.857358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.457358 (E_RNA) where: Base-Base interactions energy: -637.230 where: short stacking energy: -273.714 Base-Backbone interact. energy: -2.278 local terms energy: -309.948892 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -48.299 tors. eta vs tors. theta energy: -88.826 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1066.285528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.285528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.885528 (E_RNA) where: Base-Base interactions energy: -661.150 where: short stacking energy: -295.257 Base-Backbone interact. energy: 0.889 local terms energy: -292.624805 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -64.813 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -86.151 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1046.945170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.945170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.745170 (E_RNA) where: Base-Base interactions energy: -649.501 where: short stacking energy: -288.654 Base-Backbone interact. energy: -0.309 local terms energy: -281.935092 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -65.791 flat angles P-C4'-P energy: -43.928 tors. eta vs tors. theta energy: -76.563 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1008.357811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.357811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.157811 (E_RNA) where: Base-Base interactions energy: -626.240 where: short stacking energy: -276.246 Base-Backbone interact. energy: -0.502 local terms energy: -266.416287 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -58.511 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -79.546 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1012.688755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.688755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.488755 (E_RNA) where: Base-Base interactions energy: -628.562 where: short stacking energy: -268.332 Base-Backbone interact. energy: -1.063 local terms energy: -267.863208 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -78.881 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -886.500435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.300435 (E_RNA) where: Base-Base interactions energy: -525.377 where: short stacking energy: -227.978 Base-Backbone interact. energy: -1.473 local terms energy: -244.450625 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -70.316 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -776.922278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.922278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.322278 (E_RNA) where: Base-Base interactions energy: -453.602 where: short stacking energy: -213.360 Base-Backbone interact. energy: -1.188 local terms energy: -210.532769 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -777.838484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.838484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.438484 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -192.646 Base-Backbone interact. energy: -0.745 local terms energy: -231.131575 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -708.715695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.715695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.515695 (E_RNA) where: Base-Base interactions energy: -392.144 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.821 local terms energy: -200.550648 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -724.179577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.179577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.579577 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -165.975 Base-Backbone interact. energy: -1.127 local terms energy: -210.248194 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1066.116970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.116970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.916970 (E_RNA) where: Base-Base interactions energy: -655.655 where: short stacking energy: -282.360 Base-Backbone interact. energy: -1.002 local terms energy: -294.260333 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -63.456 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -88.605 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1056.107160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.107160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.907160 (E_RNA) where: Base-Base interactions energy: -646.044 where: short stacking energy: -289.371 Base-Backbone interact. energy: -0.588 local terms energy: -294.275093 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -61.482 flat angles P-C4'-P energy: -45.348 tors. eta vs tors. theta energy: -88.776 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1040.159219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.159219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.959219 (E_RNA) where: Base-Base interactions energy: -637.376 where: short stacking energy: -268.320 Base-Backbone interact. energy: -1.345 local terms energy: -286.237987 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -58.671 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -79.585 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1009.140305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.140305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.740305 (E_RNA) where: Base-Base interactions energy: -602.788 where: short stacking energy: -255.835 Base-Backbone interact. energy: -1.119 local terms energy: -291.833738 where: bonds (distance) C4'-P energy: -54.989 bonds (distance) P-C4' energy: -46.722 flat angles C4'-P-C4' energy: -66.068 flat angles P-C4'-P energy: -47.336 tors. eta vs tors. theta energy: -76.720 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -970.019066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.019066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.419066 (E_RNA) where: Base-Base interactions energy: -584.409 where: short stacking energy: -243.421 Base-Backbone interact. energy: -0.678 local terms energy: -273.332472 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -72.815 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -896.395672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.395672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.995672 (E_RNA) where: Base-Base interactions energy: -544.352 where: short stacking energy: -239.423 Base-Backbone interact. energy: -2.358 local terms energy: -236.286556 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -71.961 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -771.767370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.767370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.367370 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -203.189 Base-Backbone interact. energy: -0.784 local terms energy: -229.302425 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -703.314793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.314793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.714793 (E_RNA) where: Base-Base interactions energy: -369.841 where: short stacking energy: -167.922 Base-Backbone interact. energy: 4.828 local terms energy: -226.701968 where: bonds (distance) C4'-P energy: -52.279 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -743.378709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.378709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.978709 (E_RNA) where: Base-Base interactions energy: -398.852 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.480 local terms energy: -230.646989 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -727.393479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.393479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.793479 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -169.672 Base-Backbone interact. energy: -1.159 local terms energy: -207.101143 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1075.139894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.139894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.939894 (E_RNA) where: Base-Base interactions energy: -661.764 where: short stacking energy: -286.311 Base-Backbone interact. energy: -0.674 local terms energy: -297.502393 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -86.028 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1074.975666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.975666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.775666 (E_RNA) where: Base-Base interactions energy: -657.916 where: short stacking energy: -291.272 Base-Backbone interact. energy: -1.197 local terms energy: -300.662746 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -87.352 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1030.518444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.518444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.118444 (E_RNA) where: Base-Base interactions energy: -635.896 where: short stacking energy: -283.159 Base-Backbone interact. energy: -2.398 local terms energy: -278.824500 where: bonds (distance) C4'-P energy: -52.411 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -77.923 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1016.167348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.167348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.967348 (E_RNA) where: Base-Base interactions energy: -634.822 where: short stacking energy: -271.717 Base-Backbone interact. energy: -1.688 local terms energy: -264.457665 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -78.265 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1008.454293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.454293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.054293 (E_RNA) where: Base-Base interactions energy: -622.760 where: short stacking energy: -267.554 Base-Backbone interact. energy: 0.821 local terms energy: -273.115040 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -39.440 tors. eta vs tors. theta energy: -76.161 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -892.718984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.718984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.518984 (E_RNA) where: Base-Base interactions energy: -530.113 where: short stacking energy: -211.499 Base-Backbone interact. energy: -0.109 local terms energy: -247.297163 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -790.995230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.995230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.395230 (E_RNA) where: Base-Base interactions energy: -445.051 where: short stacking energy: -218.019 Base-Backbone interact. energy: 1.216 local terms energy: -235.560432 where: bonds (distance) C4'-P energy: -56.276 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -751.962721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.962721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.162721 (E_RNA) where: Base-Base interactions energy: -418.577 where: short stacking energy: -191.981 Base-Backbone interact. energy: 0.239 local terms energy: -223.825014 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -758.537156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.537156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.137156 (E_RNA) where: Base-Base interactions energy: -439.613 where: short stacking energy: -203.072 Base-Backbone interact. energy: 0.944 local terms energy: -206.468277 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -730.287922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.287922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.087922 (E_RNA) where: Base-Base interactions energy: -417.877 where: short stacking energy: -167.846 Base-Backbone interact. energy: 1.085 local terms energy: -198.296463 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1067.983886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.983886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.583886 (E_RNA) where: Base-Base interactions energy: -648.270 where: short stacking energy: -283.306 Base-Backbone interact. energy: 0.464 local terms energy: -306.777675 where: bonds (distance) C4'-P energy: -58.374 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -67.964 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -79.939 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1055.266598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.266598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.066598 (E_RNA) where: Base-Base interactions energy: -650.697 where: short stacking energy: -286.719 Base-Backbone interact. energy: -2.098 local terms energy: -287.271903 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -52.147 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -87.251 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1056.920937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.920937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.720937 (E_RNA) where: Base-Base interactions energy: -646.382 where: short stacking energy: -288.481 Base-Backbone interact. energy: -0.159 local terms energy: -295.179839 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -55.661 flat angles C4'-P-C4' energy: -62.426 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -83.324 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1026.996383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.996383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.796383 (E_RNA) where: Base-Base interactions energy: -617.767 where: short stacking energy: -262.760 Base-Backbone interact. energy: -0.706 local terms energy: -293.322718 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -79.377 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -997.348426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.348426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.948426 (E_RNA) where: Base-Base interactions energy: -597.724 where: short stacking energy: -253.100 Base-Backbone interact. energy: -2.077 local terms energy: -284.147827 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -77.578 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -902.040936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.040936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.440936 (E_RNA) where: Base-Base interactions energy: -524.767 where: short stacking energy: -221.200 Base-Backbone interact. energy: 1.082 local terms energy: -266.756177 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -63.012 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -777.820073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.820073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.620073 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -192.217 Base-Backbone interact. energy: 0.110 local terms energy: -222.536012 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -737.008699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.008699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.608699 (E_RNA) where: Base-Base interactions energy: -412.686 where: short stacking energy: -185.079 Base-Backbone interact. energy: -0.208 local terms energy: -210.714981 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -705.343943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.343943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.743943 (E_RNA) where: Base-Base interactions energy: -381.282 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.425 local terms energy: -212.037015 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -727.334385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.334385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.934385 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -181.008 Base-Backbone interact. energy: -1.672 local terms energy: -203.070398 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1069.141860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.141860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.741860 (E_RNA) where: Base-Base interactions energy: -655.002 where: short stacking energy: -284.226 Base-Backbone interact. energy: -1.157 local terms energy: -299.582470 where: bonds (distance) C4'-P energy: -58.059 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -84.365 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1049.903238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.903238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.703238 (E_RNA) where: Base-Base interactions energy: -636.178 where: short stacking energy: -276.816 Base-Backbone interact. energy: 0.808 local terms energy: -299.333343 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -86.925 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1054.925252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.925252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.525252 (E_RNA) where: Base-Base interactions energy: -649.102 where: short stacking energy: -283.832 Base-Backbone interact. energy: 1.198 local terms energy: -293.621480 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -94.571 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1027.660053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.660053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.860053 (E_RNA) where: Base-Base interactions energy: -631.720 where: short stacking energy: -273.442 Base-Backbone interact. energy: -1.508 local terms energy: -284.632604 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -40.545 tors. eta vs tors. theta energy: -85.041 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1013.737413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.737413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.137413 (E_RNA) where: Base-Base interactions energy: -627.897 where: short stacking energy: -258.217 Base-Backbone interact. energy: -0.307 local terms energy: -273.934119 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -64.521 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -69.728 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -913.073762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.073762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.473762 (E_RNA) where: Base-Base interactions energy: -533.215 where: short stacking energy: -237.993 Base-Backbone interact. energy: 0.072 local terms energy: -268.330363 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -43.613 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -791.721394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.721394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.321394 (E_RNA) where: Base-Base interactions energy: -450.219 where: short stacking energy: -201.828 Base-Backbone interact. energy: 2.549 local terms energy: -230.650616 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -55.943 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -709.903733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.903733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.903733 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -188.621 Base-Backbone interact. energy: -0.674 local terms energy: -186.888504 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -770.992499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.992499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.392499 (E_RNA) where: Base-Base interactions energy: -438.424 where: short stacking energy: -188.952 Base-Backbone interact. energy: -0.232 local terms energy: -220.736195 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -703.034296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.034296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.434296 (E_RNA) where: Base-Base interactions energy: -375.094 where: short stacking energy: -173.071 Base-Backbone interact. energy: 1.283 local terms energy: -217.623666 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1065.109394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.109394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.909394 (E_RNA) where: Base-Base interactions energy: -646.683 where: short stacking energy: -280.282 Base-Backbone interact. energy: -0.833 local terms energy: -302.394008 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -64.035 flat angles P-C4'-P energy: -39.711 tors. eta vs tors. theta energy: -85.714 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1036.220658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.220658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.020658 (E_RNA) where: Base-Base interactions energy: -631.276 where: short stacking energy: -271.429 Base-Backbone interact. energy: -1.866 local terms energy: -287.879114 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -62.828 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -79.743 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1050.970556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.970556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.770556 (E_RNA) where: Base-Base interactions energy: -652.276 where: short stacking energy: -288.216 Base-Backbone interact. energy: -0.327 local terms energy: -283.167631 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -37.783 tors. eta vs tors. theta energy: -87.260 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1004.554637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.554637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.154637 (E_RNA) where: Base-Base interactions energy: -631.173 where: short stacking energy: -274.386 Base-Backbone interact. energy: -0.620 local terms energy: -259.362319 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -75.539 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1000.669220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.669220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.469220 (E_RNA) where: Base-Base interactions energy: -593.854 where: short stacking energy: -250.464 Base-Backbone interact. energy: -0.669 local terms energy: -290.945904 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -57.823 flat angles P-C4'-P energy: -39.607 tors. eta vs tors. theta energy: -83.624 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -918.334726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.334726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.334726 (E_RNA) where: Base-Base interactions energy: -548.350 where: short stacking energy: -242.928 Base-Backbone interact. energy: 0.870 local terms energy: -262.855294 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -71.732 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -810.983544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.983544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.783544 (E_RNA) where: Base-Base interactions energy: -455.829 where: short stacking energy: -198.262 Base-Backbone interact. energy: -0.716 local terms energy: -239.238425 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -737.183884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.183884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.583884 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -180.722 Base-Backbone interact. energy: -1.185 local terms energy: -200.059648 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -723.393061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.393061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.193061 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -177.301 Base-Backbone interact. energy: -0.420 local terms energy: -209.704352 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -687.682375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.682375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.282375 (E_RNA) where: Base-Base interactions energy: -353.162 where: short stacking energy: -145.838 Base-Backbone interact. energy: -1.704 local terms energy: -219.416268 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1075.298796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.298796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.098796 (E_RNA) where: Base-Base interactions energy: -651.453 where: short stacking energy: -278.543 Base-Backbone interact. energy: -0.450 local terms energy: -308.195143 where: bonds (distance) C4'-P energy: -61.038 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -61.755 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -86.697 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1061.799423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.799423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.599423 (E_RNA) where: Base-Base interactions energy: -653.369 where: short stacking energy: -280.973 Base-Backbone interact. energy: -0.232 local terms energy: -292.999091 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -63.468 flat angles P-C4'-P energy: -42.612 tors. eta vs tors. theta energy: -86.178 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1045.500060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.500060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.700060 (E_RNA) where: Base-Base interactions energy: -633.435 where: short stacking energy: -266.065 Base-Backbone interact. energy: -0.221 local terms energy: -302.044037 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -67.532 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -79.752 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1013.364273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.364273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.964273 (E_RNA) where: Base-Base interactions energy: -626.345 where: short stacking energy: -275.484 Base-Backbone interact. energy: 0.415 local terms energy: -274.034756 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -80.056 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -973.143581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.143581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.543581 (E_RNA) where: Base-Base interactions energy: -596.248 where: short stacking energy: -234.520 Base-Backbone interact. energy: 0.332 local terms energy: -265.627616 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -70.313 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -926.306759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.306759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.106759 (E_RNA) where: Base-Base interactions energy: -578.792 where: short stacking energy: -254.437 Base-Backbone interact. energy: 2.654 local terms energy: -243.969354 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -72.106 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -793.289435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.289435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.089435 (E_RNA) where: Base-Base interactions energy: -455.716 where: short stacking energy: -203.701 Base-Backbone interact. energy: -0.359 local terms energy: -231.014569 where: bonds (distance) C4'-P energy: -51.847 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -773.300747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.300747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.700747 (E_RNA) where: Base-Base interactions energy: -426.810 where: short stacking energy: -195.274 Base-Backbone interact. energy: -0.343 local terms energy: -234.547519 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -55.896 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -59.805 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -706.158633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.158633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.558633 (E_RNA) where: Base-Base interactions energy: -388.980 where: short stacking energy: -158.035 Base-Backbone interact. energy: -1.896 local terms energy: -203.681892 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -49.400 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -682.576761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.576761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.776761 (E_RNA) where: Base-Base interactions energy: -369.218 where: short stacking energy: -158.005 Base-Backbone interact. energy: -1.372 local terms energy: -202.186714 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1088.195970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.195970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.995970 (E_RNA) where: Base-Base interactions energy: -673.792 where: short stacking energy: -282.061 Base-Backbone interact. energy: -0.250 local terms energy: -298.953510 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -54.517 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -44.434 tors. eta vs tors. theta energy: -86.544 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1060.630632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.630632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.430632 (E_RNA) where: Base-Base interactions energy: -647.382 where: short stacking energy: -293.751 Base-Backbone interact. energy: -2.156 local terms energy: -295.893306 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -58.505 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -88.393 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1052.526497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.526497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.926497 (E_RNA) where: Base-Base interactions energy: -636.734 where: short stacking energy: -275.013 Base-Backbone interact. energy: -0.479 local terms energy: -303.712962 where: bonds (distance) C4'-P energy: -61.340 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -80.540 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1017.453500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.453500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.053500 (E_RNA) where: Base-Base interactions energy: -620.409 where: short stacking energy: -273.340 Base-Backbone interact. energy: 2.454 local terms energy: -286.098757 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -81.168 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -988.901554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.901554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.701554 (E_RNA) where: Base-Base interactions energy: -603.469 where: short stacking energy: -270.850 Base-Backbone interact. energy: -0.544 local terms energy: -269.688411 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -78.228 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -888.619725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.619725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.219725 (E_RNA) where: Base-Base interactions energy: -523.444 where: short stacking energy: -231.025 Base-Backbone interact. energy: -1.161 local terms energy: -250.615281 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -67.883 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -797.594888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.594888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.194888 (E_RNA) where: Base-Base interactions energy: -447.681 where: short stacking energy: -200.368 Base-Backbone interact. energy: -1.154 local terms energy: -235.360318 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -53.210 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -759.443890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.443890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.043890 (E_RNA) where: Base-Base interactions energy: -433.570 where: short stacking energy: -207.805 Base-Backbone interact. energy: -0.671 local terms energy: -211.802978 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -743.172189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.172189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.372189 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -192.606 Base-Backbone interact. energy: 0.092 local terms energy: -203.115925 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -707.137102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.137102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737102 (E_RNA) where: Base-Base interactions energy: -393.417 where: short stacking energy: -165.525 Base-Backbone interact. energy: -3.317 local terms energy: -197.003905 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1079.045022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.045022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.845022 (E_RNA) where: Base-Base interactions energy: -663.490 where: short stacking energy: -286.769 Base-Backbone interact. energy: -0.178 local terms energy: -300.176694 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -84.783 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1063.220570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.220570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.620570 (E_RNA) where: Base-Base interactions energy: -647.129 where: short stacking energy: -288.868 Base-Backbone interact. energy: -1.495 local terms energy: -302.996904 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -87.150 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1036.222852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.222852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.622852 (E_RNA) where: Base-Base interactions energy: -632.314 where: short stacking energy: -286.564 Base-Backbone interact. energy: 1.309 local terms energy: -293.616988 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -51.435 flat angles C4'-P-C4' energy: -65.032 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -80.473 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1008.901020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.901020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.501020 (E_RNA) where: Base-Base interactions energy: -617.604 where: short stacking energy: -260.738 Base-Backbone interact. energy: -1.521 local terms energy: -276.375491 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -77.365 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -975.549810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.549810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.149810 (E_RNA) where: Base-Base interactions energy: -595.706 where: short stacking energy: -257.800 Base-Backbone interact. energy: -0.905 local terms energy: -265.539030 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -60.476 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -68.513 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -849.831261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.831261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.631261 (E_RNA) where: Base-Base interactions energy: -494.348 where: short stacking energy: -206.724 Base-Backbone interact. energy: -1.390 local terms energy: -238.892969 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -818.471698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.471698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.871698 (E_RNA) where: Base-Base interactions energy: -460.685 where: short stacking energy: -207.815 Base-Backbone interact. energy: -1.140 local terms energy: -245.046523 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -57.510 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -775.024451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.024451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.424451 (E_RNA) where: Base-Base interactions energy: -437.375 where: short stacking energy: -188.643 Base-Backbone interact. energy: 1.443 local terms energy: -227.493055 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -733.874668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.874668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.674668 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -188.503 Base-Backbone interact. energy: -0.466 local terms energy: -196.285789 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -666.493081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.493081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.893081 (E_RNA) where: Base-Base interactions energy: -368.711 where: short stacking energy: -149.725 Base-Backbone interact. energy: -0.916 local terms energy: -185.265704 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1083.389620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.389620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.789620 (E_RNA) where: Base-Base interactions energy: -667.802 where: short stacking energy: -283.713 Base-Backbone interact. energy: -1.652 local terms energy: -302.335689 where: bonds (distance) C4'-P energy: -51.749 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -84.922 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1049.427212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.427212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.227212 (E_RNA) where: Base-Base interactions energy: -648.245 where: short stacking energy: -275.044 Base-Backbone interact. energy: -1.670 local terms energy: -284.312696 where: bonds (distance) C4'-P energy: -58.351 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -76.041 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1042.472423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.472423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.272423 (E_RNA) where: Base-Base interactions energy: -648.306 where: short stacking energy: -294.223 Base-Backbone interact. energy: 0.317 local terms energy: -279.283711 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -88.526 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1023.315874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.315874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.115874 (E_RNA) where: Base-Base interactions energy: -625.662 where: short stacking energy: -267.709 Base-Backbone interact. energy: -1.105 local terms energy: -281.348706 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -54.672 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -77.836 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1000.955543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.955543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.355543 (E_RNA) where: Base-Base interactions energy: -615.167 where: short stacking energy: -269.376 Base-Backbone interact. energy: -0.466 local terms energy: -273.722693 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -77.467 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -826.224039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.224039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.824039 (E_RNA) where: Base-Base interactions energy: -500.738 where: short stacking energy: -214.006 Base-Backbone interact. energy: 0.984 local terms energy: -213.070060 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -828.253545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.253545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.053545 (E_RNA) where: Base-Base interactions energy: -470.740 where: short stacking energy: -198.064 Base-Backbone interact. energy: -0.574 local terms energy: -241.739313 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -749.909685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.909685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.309685 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -186.039 Base-Backbone interact. energy: -1.031 local terms energy: -225.625580 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -53.903 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -744.635237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.635237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.035237 (E_RNA) where: Base-Base interactions energy: -409.007 where: short stacking energy: -185.296 Base-Backbone interact. energy: -0.537 local terms energy: -223.491991 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -38.554 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -712.024362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.024362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.624362 (E_RNA) where: Base-Base interactions energy: -402.532 where: short stacking energy: -177.050 Base-Backbone interact. energy: -0.814 local terms energy: -195.278986 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1083.511153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.511153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.311153 (E_RNA) where: Base-Base interactions energy: -668.630 where: short stacking energy: -291.660 Base-Backbone interact. energy: -0.624 local terms energy: -299.056555 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -64.013 flat angles C4'-P-C4' energy: -63.739 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -83.217 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1068.666382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.666382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.466382 (E_RNA) where: Base-Base interactions energy: -645.868 where: short stacking energy: -275.766 Base-Backbone interact. energy: -1.099 local terms energy: -306.500122 where: bonds (distance) C4'-P energy: -56.611 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -60.993 flat angles P-C4'-P energy: -47.593 tors. eta vs tors. theta energy: -88.220 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1042.217070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.217070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.817070 (E_RNA) where: Base-Base interactions energy: -642.810 where: short stacking energy: -274.518 Base-Backbone interact. energy: -1.990 local terms energy: -284.017222 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -60.073 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -79.855 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1031.705586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.705586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.305586 (E_RNA) where: Base-Base interactions energy: -624.291 where: short stacking energy: -274.136 Base-Backbone interact. energy: -1.789 local terms energy: -292.226320 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -983.792941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.792941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.992941 (E_RNA) where: Base-Base interactions energy: -621.453 where: short stacking energy: -266.217 Base-Backbone interact. energy: -1.658 local terms energy: -250.882522 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -78.392 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -894.726548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.726548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.126548 (E_RNA) where: Base-Base interactions energy: -540.134 where: short stacking energy: -234.849 Base-Backbone interact. energy: -0.602 local terms energy: -242.390026 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -813.151383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.151383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.351383 (E_RNA) where: Base-Base interactions energy: -473.323 where: short stacking energy: -223.368 Base-Backbone interact. energy: -2.978 local terms energy: -227.050006 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -768.331217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.331217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.331217 (E_RNA) where: Base-Base interactions energy: -434.825 where: short stacking energy: -185.805 Base-Backbone interact. energy: 1.034 local terms energy: -226.540385 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -45.647 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -764.610560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.610560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.010560 (E_RNA) where: Base-Base interactions energy: -443.040 where: short stacking energy: -185.017 Base-Backbone interact. energy: 0.220 local terms energy: -210.191005 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -665.329531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.329531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.929531 (E_RNA) where: Base-Base interactions energy: -366.479 where: short stacking energy: -162.049 Base-Backbone interact. energy: 0.111 local terms energy: -185.562108 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1095.403769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.403769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.203769 (E_RNA) where: Base-Base interactions energy: -669.847 where: short stacking energy: -282.785 Base-Backbone interact. energy: -1.277 local terms energy: -309.079552 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -62.998 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -89.143 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1054.046332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.046332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.846332 (E_RNA) where: Base-Base interactions energy: -641.778 where: short stacking energy: -268.642 Base-Backbone interact. energy: -0.713 local terms energy: -296.355447 where: bonds (distance) C4'-P energy: -55.749 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -82.396 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1049.366541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.366541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.166541 (E_RNA) where: Base-Base interactions energy: -637.913 where: short stacking energy: -275.044 Base-Backbone interact. energy: -0.083 local terms energy: -296.170582 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -86.810 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -996.444139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.444139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.244139 (E_RNA) where: Base-Base interactions energy: -607.232 where: short stacking energy: -251.691 Base-Backbone interact. energy: -0.573 local terms energy: -273.438927 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -53.882 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -73.032 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -979.825533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.825533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.425534 (E_RNA) where: Base-Base interactions energy: -589.461 where: short stacking energy: -258.971 Base-Backbone interact. energy: -0.376 local terms energy: -276.588637 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -59.752 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -75.854 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -884.291646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.291646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.091646 (E_RNA) where: Base-Base interactions energy: -548.667 where: short stacking energy: -240.368 Base-Backbone interact. energy: -0.994 local terms energy: -219.430761 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -68.147 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -833.546622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.546622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.346622 (E_RNA) where: Base-Base interactions energy: -481.292 where: short stacking energy: -211.545 Base-Backbone interact. energy: 2.737 local terms energy: -239.791041 where: bonds (distance) C4'-P energy: -56.178 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -784.715930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.715930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.315930 (E_RNA) where: Base-Base interactions energy: -453.822 where: short stacking energy: -212.535 Base-Backbone interact. energy: -0.373 local terms energy: -217.120544 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -778.709557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.709557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.509557 (E_RNA) where: Base-Base interactions energy: -434.911 where: short stacking energy: -182.478 Base-Backbone interact. energy: -0.710 local terms energy: -227.888519 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -697.544193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.544193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.944193 (E_RNA) where: Base-Base interactions energy: -412.821 where: short stacking energy: -168.578 Base-Backbone interact. energy: 2.672 local terms energy: -175.794643 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1065.065119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.065119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.465119 (E_RNA) where: Base-Base interactions energy: -640.872 where: short stacking energy: -282.389 Base-Backbone interact. energy: -0.042 local terms energy: -312.551612 where: bonds (distance) C4'-P energy: -51.379 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -65.911 flat angles P-C4'-P energy: -48.121 tors. eta vs tors. theta energy: -86.827 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1070.721293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.721293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.521293 (E_RNA) where: Base-Base interactions energy: -649.048 where: short stacking energy: -280.928 Base-Backbone interact. energy: -0.258 local terms energy: -306.216047 where: bonds (distance) C4'-P energy: -62.174 bonds (distance) P-C4' energy: -57.964 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -81.642 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1043.312028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.312028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.112028 (E_RNA) where: Base-Base interactions energy: -637.961 where: short stacking energy: -266.281 Base-Backbone interact. energy: 0.675 local terms energy: -290.825877 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -45.403 tors. eta vs tors. theta energy: -78.155 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -984.502865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.502865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.902865 (E_RNA) where: Base-Base interactions energy: -607.963 where: short stacking energy: -265.598 Base-Backbone interact. energy: 2.410 local terms energy: -267.350626 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -56.775 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -78.173 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -968.498514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.498514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.298514 (E_RNA) where: Base-Base interactions energy: -589.257 where: short stacking energy: -246.922 Base-Backbone interact. energy: -0.833 local terms energy: -263.208384 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -51.418 flat angles C4'-P-C4' energy: -55.438 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -76.902 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -846.466093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.466093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.266093 (E_RNA) where: Base-Base interactions energy: -477.938 where: short stacking energy: -211.968 Base-Backbone interact. energy: -1.477 local terms energy: -251.850471 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -57.485 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -65.261 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -825.838560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.838560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.438560 (E_RNA) where: Base-Base interactions energy: -484.492 where: short stacking energy: -203.531 Base-Backbone interact. energy: -2.776 local terms energy: -225.170473 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -777.690696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.690696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.290696 (E_RNA) where: Base-Base interactions energy: -442.410 where: short stacking energy: -205.419 Base-Backbone interact. energy: 0.819 local terms energy: -222.699754 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -713.989996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.989996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.389996 (E_RNA) where: Base-Base interactions energy: -391.781 where: short stacking energy: -168.791 Base-Backbone interact. energy: -1.286 local terms energy: -209.323134 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -48.561 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -710.270428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.270428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470428 (E_RNA) where: Base-Base interactions energy: -374.991 where: short stacking energy: -158.061 Base-Backbone interact. energy: -1.390 local terms energy: -224.088909 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1066.751405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.751405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.551405 (E_RNA) where: Base-Base interactions energy: -661.751 where: short stacking energy: -279.047 Base-Backbone interact. energy: 0.225 local terms energy: -290.025395 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -62.531 flat angles P-C4'-P energy: -46.462 tors. eta vs tors. theta energy: -81.633 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1069.846638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.846638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.646638 (E_RNA) where: Base-Base interactions energy: -655.182 where: short stacking energy: -298.724 Base-Backbone interact. energy: -0.326 local terms energy: -299.138599 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -43.851 tors. eta vs tors. theta energy: -87.124 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1028.324286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.324286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.724286 (E_RNA) where: Base-Base interactions energy: -631.126 where: short stacking energy: -256.568 Base-Backbone interact. energy: -0.637 local terms energy: -284.961561 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -77.022 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -985.329361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.329361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.129361 (E_RNA) where: Base-Base interactions energy: -595.616 where: short stacking energy: -256.960 Base-Backbone interact. energy: -0.758 local terms energy: -273.754901 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -76.513 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -975.549448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.549448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.149448 (E_RNA) where: Base-Base interactions energy: -605.003 where: short stacking energy: -261.914 Base-Backbone interact. energy: -0.192 local terms energy: -256.954350 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -76.766 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -838.332154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.332154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.732154 (E_RNA) where: Base-Base interactions energy: -480.976 where: short stacking energy: -230.062 Base-Backbone interact. energy: -0.492 local terms energy: -245.264347 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -60.977 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -58.835 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -801.081708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.081708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.681708 (E_RNA) where: Base-Base interactions energy: -453.382 where: short stacking energy: -192.084 Base-Backbone interact. energy: -1.280 local terms energy: -233.019773 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -54.751 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -56.519 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -758.099244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.099244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.899244 (E_RNA) where: Base-Base interactions energy: -419.753 where: short stacking energy: -188.419 Base-Backbone interact. energy: -1.700 local terms energy: -221.445824 where: bonds (distance) C4'-P energy: -35.739 bonds (distance) P-C4' energy: -58.601 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -759.615202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.615202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.215202 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -181.557 Base-Backbone interact. energy: -1.007 local terms energy: -207.947180 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -716.564710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.564710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.364710 (E_RNA) where: Base-Base interactions energy: -394.025 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.401 local terms energy: -206.939581 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1075.688614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.688614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.288614 (E_RNA) where: Base-Base interactions energy: -670.266 where: short stacking energy: -296.657 Base-Backbone interact. energy: -0.082 local terms energy: -291.940353 where: bonds (distance) C4'-P energy: -60.402 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -61.701 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -81.455 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1069.634337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.634337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.434337 (E_RNA) where: Base-Base interactions energy: -662.494 where: short stacking energy: -281.642 Base-Backbone interact. energy: -0.408 local terms energy: -291.531940 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -81.149 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1024.632325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.632325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.432325 (E_RNA) where: Base-Base interactions energy: -629.434 where: short stacking energy: -260.216 Base-Backbone interact. energy: 1.594 local terms energy: -281.593049 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -75.725 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1016.356932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.356932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.956932 (E_RNA) where: Base-Base interactions energy: -620.155 where: short stacking energy: -260.887 Base-Backbone interact. energy: -0.880 local terms energy: -281.922157 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -81.664 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -970.836813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.836813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.636813 (E_RNA) where: Base-Base interactions energy: -577.611 where: short stacking energy: -258.710 Base-Backbone interact. energy: -0.383 local terms energy: -277.642804 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -82.831 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -851.804591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.804591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.404591 (E_RNA) where: Base-Base interactions energy: -485.005 where: short stacking energy: -215.592 Base-Backbone interact. energy: -0.449 local terms energy: -252.950744 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -807.881231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.881231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.681231 (E_RNA) where: Base-Base interactions energy: -452.926 where: short stacking energy: -194.662 Base-Backbone interact. energy: -1.659 local terms energy: -238.096228 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -57.332 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -55.956 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -741.185398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.185398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.585398 (E_RNA) where: Base-Base interactions energy: -416.177 where: short stacking energy: -184.760 Base-Backbone interact. energy: -0.877 local terms energy: -212.530673 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -773.778383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.778383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.578383 (E_RNA) where: Base-Base interactions energy: -431.726 where: short stacking energy: -174.714 Base-Backbone interact. energy: -0.177 local terms energy: -226.675896 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -733.134301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.134301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.534301 (E_RNA) where: Base-Base interactions energy: -399.739 where: short stacking energy: -183.972 Base-Backbone interact. energy: -0.717 local terms energy: -221.077519 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1062.072078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.072078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.872078 (E_RNA) where: Base-Base interactions energy: -657.931 where: short stacking energy: -287.184 Base-Backbone interact. energy: 1.859 local terms energy: -290.799300 where: bonds (distance) C4'-P energy: -57.944 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -77.889 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1077.523885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.523885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.123885 (E_RNA) where: Base-Base interactions energy: -667.178 where: short stacking energy: -290.098 Base-Backbone interact. energy: -0.398 local terms energy: -296.547326 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -60.444 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -83.767 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1029.746971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.746971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.946971 (E_RNA) where: Base-Base interactions energy: -632.121 where: short stacking energy: -274.427 Base-Backbone interact. energy: -0.916 local terms energy: -286.910116 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -62.891 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -83.370 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1011.254337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.254337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.054337 (E_RNA) where: Base-Base interactions energy: -617.099 where: short stacking energy: -261.492 Base-Backbone interact. energy: 3.309 local terms energy: -282.264090 where: bonds (distance) C4'-P energy: -50.943 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -78.742 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -966.665964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.665964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.265964 (E_RNA) where: Base-Base interactions energy: -575.353 where: short stacking energy: -254.019 Base-Backbone interact. energy: -0.630 local terms energy: -277.282826 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -46.816 tors. eta vs tors. theta energy: -77.713 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -853.121922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.121922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.721922 (E_RNA) where: Base-Base interactions energy: -493.039 where: short stacking energy: -235.163 Base-Backbone interact. energy: 0.651 local terms energy: -247.333773 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -66.535 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -821.457119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.457119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.857119 (E_RNA) where: Base-Base interactions energy: -465.259 where: short stacking energy: -209.555 Base-Backbone interact. energy: 1.902 local terms energy: -246.499751 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -66.557 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -791.604539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.604539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.204539 (E_RNA) where: Base-Base interactions energy: -437.519 where: short stacking energy: -198.708 Base-Backbone interact. energy: -0.538 local terms energy: -240.147817 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -725.637253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.637253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.837253 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -173.572 Base-Backbone interact. energy: -0.632 local terms energy: -217.666799 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -35.577 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -713.471047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.471047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.071047 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.338 local terms energy: -196.326784 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1057.229394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.229394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.029394 (E_RNA) where: Base-Base interactions energy: -652.416 where: short stacking energy: -282.744 Base-Backbone interact. energy: -1.424 local terms energy: -288.190023 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -59.803 flat angles P-C4'-P energy: -45.289 tors. eta vs tors. theta energy: -80.002 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1067.437536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.437536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.237536 (E_RNA) where: Base-Base interactions energy: -668.787 where: short stacking energy: -287.936 Base-Backbone interact. energy: 0.955 local terms energy: -284.405970 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1044.812308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.812308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.612308 (E_RNA) where: Base-Base interactions energy: -655.588 where: short stacking energy: -291.619 Base-Backbone interact. energy: -1.734 local terms energy: -272.289660 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -63.436 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -86.596 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1026.154038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.154038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.554038 (E_RNA) where: Base-Base interactions energy: -622.701 where: short stacking energy: -276.294 Base-Backbone interact. energy: -2.738 local terms energy: -289.115058 where: bonds (distance) C4'-P energy: -53.248 bonds (distance) P-C4' energy: -55.218 flat angles C4'-P-C4' energy: -66.522 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -82.109 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -984.852940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.852940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.652940 (E_RNA) where: Base-Base interactions energy: -600.641 where: short stacking energy: -262.123 Base-Backbone interact. energy: -0.271 local terms energy: -268.740818 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -61.679 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -73.236 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -826.066373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.066373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.666373 (E_RNA) where: Base-Base interactions energy: -474.917 where: short stacking energy: -206.245 Base-Backbone interact. energy: -0.272 local terms energy: -237.476960 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -59.436 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -826.135107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.135107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.935107 (E_RNA) where: Base-Base interactions energy: -478.601 where: short stacking energy: -214.177 Base-Backbone interact. energy: -0.688 local terms energy: -231.645962 where: bonds (distance) C4'-P energy: -51.083 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -51.845 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -750.228091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.228091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.828091 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -193.824 Base-Backbone interact. energy: 0.676 local terms energy: -230.363441 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -754.227110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.227110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.827110 (E_RNA) where: Base-Base interactions energy: -424.170 where: short stacking energy: -184.815 Base-Backbone interact. energy: -2.149 local terms energy: -214.507767 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -51.900 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -723.236661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.236661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.636661 (E_RNA) where: Base-Base interactions energy: -401.753 where: short stacking energy: -182.004 Base-Backbone interact. energy: -1.009 local terms energy: -208.874305 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1052.896916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.896916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.696916 (E_RNA) where: Base-Base interactions energy: -646.878 where: short stacking energy: -276.322 Base-Backbone interact. energy: -1.175 local terms energy: -289.644427 where: bonds (distance) C4'-P energy: -52.627 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -65.210 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -79.706 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1062.327873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.327873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.727873 (E_RNA) where: Base-Base interactions energy: -645.024 where: short stacking energy: -284.124 Base-Backbone interact. energy: -1.342 local terms energy: -304.362224 where: bonds (distance) C4'-P energy: -58.820 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -91.217 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1034.960227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.960227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.760227 (E_RNA) where: Base-Base interactions energy: -632.919 where: short stacking energy: -280.365 Base-Backbone interact. energy: -1.116 local terms energy: -285.724688 where: bonds (distance) C4'-P energy: -55.046 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -82.969 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1014.232528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.232528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.032528 (E_RNA) where: Base-Base interactions energy: -613.127 where: short stacking energy: -276.358 Base-Backbone interact. energy: -0.422 local terms energy: -285.483777 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -83.939 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -966.899893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.899893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.499893 (E_RNA) where: Base-Base interactions energy: -591.459 where: short stacking energy: -239.745 Base-Backbone interact. energy: -0.605 local terms energy: -261.435919 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -72.092 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -870.915199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.915199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.315199 (E_RNA) where: Base-Base interactions energy: -501.250 where: short stacking energy: -245.491 Base-Backbone interact. energy: -0.271 local terms energy: -257.793671 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -73.335 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -814.841071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.841071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.441071 (E_RNA) where: Base-Base interactions energy: -454.993 where: short stacking energy: -217.536 Base-Backbone interact. energy: -0.532 local terms energy: -245.916254 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -59.642 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -61.792 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -772.253472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.253472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.453472 (E_RNA) where: Base-Base interactions energy: -425.535 where: short stacking energy: -185.870 Base-Backbone interact. energy: -0.501 local terms energy: -236.417594 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -58.331 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -753.788009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.788009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.188009 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -199.364 Base-Backbone interact. energy: -0.067 local terms energy: -213.799505 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -694.158811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.158811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.358811 (E_RNA) where: Base-Base interactions energy: -378.593 where: short stacking energy: -163.253 Base-Backbone interact. energy: 2.031 local terms energy: -207.797135 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1071.443603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.443603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.043603 (E_RNA) where: Base-Base interactions energy: -664.592 where: short stacking energy: -282.039 Base-Backbone interact. energy: -0.064 local terms energy: -293.388511 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -60.642 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -85.395 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1041.008169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.008169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.808169 (E_RNA) where: Base-Base interactions energy: -635.579 where: short stacking energy: -267.835 Base-Backbone interact. energy: -0.212 local terms energy: -290.017723 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -62.940 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -76.883 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1021.987700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.987700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.587700 (E_RNA) where: Base-Base interactions energy: -622.807 where: short stacking energy: -273.590 Base-Backbone interact. energy: -1.367 local terms energy: -284.414581 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -84.947 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1034.561874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.561874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.961874 (E_RNA) where: Base-Base interactions energy: -630.635 where: short stacking energy: -281.231 Base-Backbone interact. energy: -1.424 local terms energy: -290.902452 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -59.880 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -87.156 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -993.129695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.129695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.729695 (E_RNA) where: Base-Base interactions energy: -600.167 where: short stacking energy: -258.908 Base-Backbone interact. energy: -0.694 local terms energy: -278.868595 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -85.289 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -842.250024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.250024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.050024 (E_RNA) where: Base-Base interactions energy: -481.437 where: short stacking energy: -207.681 Base-Backbone interact. energy: -0.018 local terms energy: -245.594774 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -775.892541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.892541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.492541 (E_RNA) where: Base-Base interactions energy: -440.346 where: short stacking energy: -188.307 Base-Backbone interact. energy: -0.557 local terms energy: -221.589322 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -758.135901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.135901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.735901 (E_RNA) where: Base-Base interactions energy: -424.842 where: short stacking energy: -189.460 Base-Backbone interact. energy: -0.784 local terms energy: -219.109672 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -744.923988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.923988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.923988 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -183.610 Base-Backbone interact. energy: -0.299 local terms energy: -213.148169 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -708.617076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.617076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.017076 (E_RNA) where: Base-Base interactions energy: -398.033 where: short stacking energy: -173.089 Base-Backbone interact. energy: 5.298 local terms energy: -204.282074 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1088.829488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.829488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.229488 (E_RNA) where: Base-Base interactions energy: -670.435 where: short stacking energy: -294.191 Base-Backbone interact. energy: -0.821 local terms energy: -305.973533 where: bonds (distance) C4'-P energy: -60.903 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -42.181 tors. eta vs tors. theta energy: -87.592 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1038.602891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.602891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.402891 (E_RNA) where: Base-Base interactions energy: -642.358 where: short stacking energy: -273.903 Base-Backbone interact. energy: 1.381 local terms energy: -282.425421 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -82.537 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1011.254725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.254725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.054725 (E_RNA) where: Base-Base interactions energy: -611.900 where: short stacking energy: -270.378 Base-Backbone interact. energy: -0.255 local terms energy: -283.900239 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -78.675 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -991.631018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.631018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.431018 (E_RNA) where: Base-Base interactions energy: -594.634 where: short stacking energy: -255.377 Base-Backbone interact. energy: 0.739 local terms energy: -282.535338 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -55.497 flat angles C4'-P-C4' energy: -57.427 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -81.400 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -988.569864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.569864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.969864 (E_RNA) where: Base-Base interactions energy: -611.979 where: short stacking energy: -266.172 Base-Backbone interact. energy: -1.228 local terms energy: -263.762125 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -61.535 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -76.845 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -864.129505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.129505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.929505 (E_RNA) where: Base-Base interactions energy: -516.895 where: short stacking energy: -232.774 Base-Backbone interact. energy: -1.487 local terms energy: -230.547560 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -66.760 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -770.614675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.614675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.214675 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -198.871 Base-Backbone interact. energy: -0.110 local terms energy: -214.754627 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -781.800833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.800833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.600833 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -194.487 Base-Backbone interact. energy: -0.878 local terms energy: -230.831090 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -700.645931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.645931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.845931 (E_RNA) where: Base-Base interactions energy: -389.262 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.279 local terms energy: -201.304769 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -43.274 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -711.929536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.929536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.729536 (E_RNA) where: Base-Base interactions energy: -387.895 where: short stacking energy: -175.522 Base-Backbone interact. energy: 2.345 local terms energy: -211.180020 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1077.540638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.540638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.340638 (E_RNA) where: Base-Base interactions energy: -677.496 where: short stacking energy: -290.501 Base-Backbone interact. energy: -0.119 local terms energy: -284.726217 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -39.305 tors. eta vs tors. theta energy: -81.793 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1069.568541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.568541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.368541 (E_RNA) where: Base-Base interactions energy: -646.517 where: short stacking energy: -278.239 Base-Backbone interact. energy: -0.101 local terms energy: -307.750085 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -53.634 tors. eta vs tors. theta energy: -80.348 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1025.144149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.144149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.944149 (E_RNA) where: Base-Base interactions energy: -626.678 where: short stacking energy: -298.041 Base-Backbone interact. energy: -0.076 local terms energy: -283.189359 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -87.537 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1011.883464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.883464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.483464 (E_RNA) where: Base-Base interactions energy: -612.095 where: short stacking energy: -267.704 Base-Backbone interact. energy: -0.909 local terms energy: -285.479802 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -83.705 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -994.050804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.050804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.650804 (E_RNA) where: Base-Base interactions energy: -615.190 where: short stacking energy: -258.955 Base-Backbone interact. energy: -2.770 local terms energy: -262.690835 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -72.272 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -857.356492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.356492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.356492 (E_RNA) where: Base-Base interactions energy: -512.879 where: short stacking energy: -227.814 Base-Backbone interact. energy: 0.015 local terms energy: -236.492592 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -766.016928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.016928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.616928 (E_RNA) where: Base-Base interactions energy: -425.422 where: short stacking energy: -186.652 Base-Backbone interact. energy: -0.897 local terms energy: -226.298748 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -59.391 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -754.396221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.396221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.796221 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -195.784 Base-Backbone interact. energy: -1.071 local terms energy: -216.370871 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -46.396 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -744.980903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.980903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.380903 (E_RNA) where: Base-Base interactions energy: -422.682 where: short stacking energy: -185.800 Base-Backbone interact. energy: -0.980 local terms energy: -209.718456 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -682.267127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.267127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.467127 (E_RNA) where: Base-Base interactions energy: -365.512 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.959 local terms energy: -205.996713 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1073.683131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.683131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.483131 (E_RNA) where: Base-Base interactions energy: -659.386 where: short stacking energy: -280.496 Base-Backbone interact. energy: -0.377 local terms energy: -298.719932 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -66.764 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -84.805 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1065.495338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.495338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.095338 (E_RNA) where: Base-Base interactions energy: -655.063 where: short stacking energy: -289.354 Base-Backbone interact. energy: -0.291 local terms energy: -296.740823 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -62.108 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -85.693 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1023.311528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.311528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.111528 (E_RNA) where: Base-Base interactions energy: -620.565 where: short stacking energy: -258.413 Base-Backbone interact. energy: -0.852 local terms energy: -286.694055 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -41.805 tors. eta vs tors. theta energy: -78.339 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1000.247135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.247135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.647135 (E_RNA) where: Base-Base interactions energy: -609.997 where: short stacking energy: -271.293 Base-Backbone interact. energy: -0.420 local terms energy: -278.230454 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -61.583 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -83.365 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -991.811537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.811537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.811537 (E_RNA) where: Base-Base interactions energy: -596.609 where: short stacking energy: -272.027 Base-Backbone interact. energy: -0.412 local terms energy: -286.789930 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -64.215 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -78.745 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -799.590493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.590493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.190493 (E_RNA) where: Base-Base interactions energy: -450.258 where: short stacking energy: -201.696 Base-Backbone interact. energy: 1.806 local terms energy: -237.738850 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -748.318476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.318476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.118476 (E_RNA) where: Base-Base interactions energy: -401.622 where: short stacking energy: -167.513 Base-Backbone interact. energy: -2.018 local terms energy: -229.478500 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -782.243310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.243310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.643310 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -183.467 Base-Backbone interact. energy: -0.155 local terms energy: -243.293096 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -60.553 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -733.574622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.574622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.174622 (E_RNA) where: Base-Base interactions energy: -402.820 where: short stacking energy: -193.481 Base-Backbone interact. energy: -0.736 local terms energy: -216.619344 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -732.622334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.622334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.222334 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -177.482 Base-Backbone interact. energy: -2.749 local terms energy: -210.273850 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1079.277757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.277757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.077757 (E_RNA) where: Base-Base interactions energy: -677.574 where: short stacking energy: -288.053 Base-Backbone interact. energy: -1.215 local terms energy: -285.288367 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -82.176 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1061.756025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.756025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.556025 (E_RNA) where: Base-Base interactions energy: -657.260 where: short stacking energy: -295.443 Base-Backbone interact. energy: -0.810 local terms energy: -288.485758 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -64.035 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -86.685 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1059.279254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.279254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.079254 (E_RNA) where: Base-Base interactions energy: -646.698 where: short stacking energy: -277.346 Base-Backbone interact. energy: -0.359 local terms energy: -297.022071 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -81.732 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -997.199823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.199823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.999823 (E_RNA) where: Base-Base interactions energy: -598.511 where: short stacking energy: -267.961 Base-Backbone interact. energy: 0.166 local terms energy: -283.654224 where: bonds (distance) C4'-P energy: -61.249 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -54.116 flat angles P-C4'-P energy: -40.022 tors. eta vs tors. theta energy: -75.221 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1000.675550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.675550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.475550 (E_RNA) where: Base-Base interactions energy: -621.235 where: short stacking energy: -266.900 Base-Backbone interact. energy: -1.773 local terms energy: -262.467830 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -75.180 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -824.583625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.583625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.383625 (E_RNA) where: Base-Base interactions energy: -469.536 where: short stacking energy: -204.972 Base-Backbone interact. energy: 4.172 local terms energy: -244.019120 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -57.806 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -795.168079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.168079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.368079 (E_RNA) where: Base-Base interactions energy: -463.505 where: short stacking energy: -207.097 Base-Backbone interact. energy: -0.729 local terms energy: -221.134584 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -708.223000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.223000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.023000 (E_RNA) where: Base-Base interactions energy: -408.134 where: short stacking energy: -186.930 Base-Backbone interact. energy: 2.649 local terms energy: -187.537914 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -742.046907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.046907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.446907 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -178.896 Base-Backbone interact. energy: -0.233 local terms energy: -222.014026 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -718.854226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.854226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.454226 (E_RNA) where: Base-Base interactions energy: -406.940 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.763 local terms energy: -197.751999 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1090.502111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.502111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.302111 (E_RNA) where: Base-Base interactions energy: -673.922 where: short stacking energy: -274.766 Base-Backbone interact. energy: -0.324 local terms energy: -301.056269 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -64.514 flat angles P-C4'-P energy: -48.315 tors. eta vs tors. theta energy: -80.849 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1047.865718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.865718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.665718 (E_RNA) where: Base-Base interactions energy: -640.507 where: short stacking energy: -265.417 Base-Backbone interact. energy: -1.801 local terms energy: -290.357784 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -80.362 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1024.350493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.350493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.150493 (E_RNA) where: Base-Base interactions energy: -624.259 where: short stacking energy: -261.185 Base-Backbone interact. energy: -2.293 local terms energy: -282.598389 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -65.441 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -72.889 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1021.351400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.351400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.951400 (E_RNA) where: Base-Base interactions energy: -627.789 where: short stacking energy: -260.985 Base-Backbone interact. energy: -1.640 local terms energy: -278.522346 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -76.690 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -983.170727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.170727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.970727 (E_RNA) where: Base-Base interactions energy: -592.261 where: short stacking energy: -253.789 Base-Backbone interact. energy: 0.332 local terms energy: -276.040916 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -77.052 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -854.128812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.128812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.928812 (E_RNA) where: Base-Base interactions energy: -498.637 where: short stacking energy: -234.761 Base-Backbone interact. energy: -1.124 local terms energy: -239.167707 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -63.852 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -785.419808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.419808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.619808 (E_RNA) where: Base-Base interactions energy: -445.721 where: short stacking energy: -192.177 Base-Backbone interact. energy: -0.594 local terms energy: -229.305463 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -764.877326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.877326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.277326 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -203.601 Base-Backbone interact. energy: 0.674 local terms energy: -231.181331 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -696.211273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.211273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611273 (E_RNA) where: Base-Base interactions energy: -362.228 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.389 local terms energy: -221.994048 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -681.859769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.859769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259769 (E_RNA) where: Base-Base interactions energy: -378.362 where: short stacking energy: -166.987 Base-Backbone interact. energy: 1.306 local terms energy: -193.203943 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1074.581847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.581847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.181847 (E_RNA) where: Base-Base interactions energy: -652.952 where: short stacking energy: -289.390 Base-Backbone interact. energy: -1.252 local terms energy: -306.977562 where: bonds (distance) C4'-P energy: -55.354 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -88.109 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1072.516941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.516941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.916941 (E_RNA) where: Base-Base interactions energy: -681.276 where: short stacking energy: -284.365 Base-Backbone interact. energy: -0.385 local terms energy: -279.255888 where: bonds (distance) C4'-P energy: -48.772 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -65.349 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -79.164 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1052.520606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.520606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.120606 (E_RNA) where: Base-Base interactions energy: -663.535 where: short stacking energy: -287.410 Base-Backbone interact. energy: 1.968 local terms energy: -277.553784 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -54.965 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -82.958 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1008.631952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.631952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.431952 (E_RNA) where: Base-Base interactions energy: -632.557 where: short stacking energy: -267.628 Base-Backbone interact. energy: -1.477 local terms energy: -259.398626 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -77.066 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -973.626085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.626085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.426085 (E_RNA) where: Base-Base interactions energy: -588.786 where: short stacking energy: -257.667 Base-Backbone interact. energy: 1.927 local terms energy: -271.567329 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -78.486 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -896.326865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.326865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.126865 (E_RNA) where: Base-Base interactions energy: -525.340 where: short stacking energy: -236.509 Base-Backbone interact. energy: -0.801 local terms energy: -254.985845 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -775.237916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.237916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.837916 (E_RNA) where: Base-Base interactions energy: -445.735 where: short stacking energy: -191.163 Base-Backbone interact. energy: -1.310 local terms energy: -214.792922 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -765.134266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.134266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.934266 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -188.363 Base-Backbone interact. energy: -1.014 local terms energy: -219.159241 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -733.219873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.219873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.819873 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -174.627 Base-Backbone interact. energy: -1.551 local terms energy: -206.952358 where: bonds (distance) C4'-P energy: -47.376 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -709.349178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.349178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.949178 (E_RNA) where: Base-Base interactions energy: -395.779 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.460 local terms energy: -199.710385 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1075.694448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.694448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.494448 (E_RNA) where: Base-Base interactions energy: -663.393 where: short stacking energy: -298.029 Base-Backbone interact. energy: 0.732 local terms energy: -297.834152 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -65.442 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -87.468 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1054.183736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.183736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.783736 (E_RNA) where: Base-Base interactions energy: -659.942 where: short stacking energy: -273.409 Base-Backbone interact. energy: -1.295 local terms energy: -279.546514 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -58.643 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -76.173 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1043.362165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.362165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.162165 (E_RNA) where: Base-Base interactions energy: -624.062 where: short stacking energy: -264.045 Base-Backbone interact. energy: -0.824 local terms energy: -303.275975 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -86.319 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1028.108629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.108629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.908629 (E_RNA) where: Base-Base interactions energy: -633.935 where: short stacking energy: -273.106 Base-Backbone interact. energy: 0.077 local terms energy: -279.050115 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -84.269 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1006.828851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.828851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.628851 (E_RNA) where: Base-Base interactions energy: -619.479 where: short stacking energy: -250.053 Base-Backbone interact. energy: -0.934 local terms energy: -271.215826 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -36.836 tors. eta vs tors. theta energy: -71.605 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -856.855746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.855746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.255746 (E_RNA) where: Base-Base interactions energy: -503.031 where: short stacking energy: -225.010 Base-Backbone interact. energy: -0.513 local terms energy: -241.711016 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -774.384068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.384068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.784068 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -191.534 Base-Backbone interact. energy: -1.763 local terms energy: -230.756147 where: bonds (distance) C4'-P energy: -44.568 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -755.984866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.984866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.784866 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -179.181 Base-Backbone interact. energy: -1.347 local terms energy: -199.478338 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -733.187802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.187802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.387802 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -189.622 Base-Backbone interact. energy: -0.710 local terms energy: -193.889450 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -694.092836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.092836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.492836 (E_RNA) where: Base-Base interactions energy: -374.583 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.169 local terms energy: -207.740973 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1100.637741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.637741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.437741 (E_RNA) where: Base-Base interactions energy: -668.194 where: short stacking energy: -290.065 Base-Backbone interact. energy: 0.158 local terms energy: -317.401918 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -62.819 flat angles C4'-P-C4' energy: -68.821 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -89.672 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1052.285981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.285981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.885981 (E_RNA) where: Base-Base interactions energy: -661.053 where: short stacking energy: -283.873 Base-Backbone interact. energy: -0.232 local terms energy: -277.600557 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -88.518 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1045.102049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.102049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.502049 (E_RNA) where: Base-Base interactions energy: -649.483 where: short stacking energy: -287.696 Base-Backbone interact. energy: -0.817 local terms energy: -283.202736 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -58.712 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -86.458 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1025.175652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.175652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.775652 (E_RNA) where: Base-Base interactions energy: -629.300 where: short stacking energy: -266.972 Base-Backbone interact. energy: 0.173 local terms energy: -282.648025 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -80.833 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -995.203915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.203915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.803915 (E_RNA) where: Base-Base interactions energy: -617.977 where: short stacking energy: -266.595 Base-Backbone interact. energy: -1.553 local terms energy: -262.273572 where: bonds (distance) C4'-P energy: -48.913 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -61.388 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -855.250938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.250938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.450938 (E_RNA) where: Base-Base interactions energy: -498.112 where: short stacking energy: -224.368 Base-Backbone interact. energy: -1.371 local terms energy: -245.967698 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -51.863 flat angles P-C4'-P energy: -38.826 tors. eta vs tors. theta energy: -55.025 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -808.479366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.479366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.279366 (E_RNA) where: Base-Base interactions energy: -456.903 where: short stacking energy: -213.389 Base-Backbone interact. energy: -0.168 local terms energy: -236.208778 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -51.040 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -734.806629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.806629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.406629 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -179.389 Base-Backbone interact. energy: -0.771 local terms energy: -206.817340 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -709.720018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.720018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920018 (E_RNA) where: Base-Base interactions energy: -404.476 where: short stacking energy: -184.462 Base-Backbone interact. energy: -0.711 local terms energy: -194.733173 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -679.867015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.867015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.467015 (E_RNA) where: Base-Base interactions energy: -367.397 where: short stacking energy: -144.744 Base-Backbone interact. energy: -0.951 local terms energy: -198.118401 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1062.416911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.416911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.016911 (E_RNA) where: Base-Base interactions energy: -647.337 where: short stacking energy: -269.301 Base-Backbone interact. energy: -0.113 local terms energy: -301.567377 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -63.308 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -83.873 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1058.633798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.633798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.433798 (E_RNA) where: Base-Base interactions energy: -647.584 where: short stacking energy: -281.452 Base-Backbone interact. energy: -1.166 local terms energy: -294.684121 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -85.598 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1070.069195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.069195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.469195 (E_RNA) where: Base-Base interactions energy: -652.080 where: short stacking energy: -291.143 Base-Backbone interact. energy: 0.229 local terms energy: -306.618432 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -69.182 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -90.128 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1013.199367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.199367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.999367 (E_RNA) where: Base-Base interactions energy: -612.528 where: short stacking energy: -254.611 Base-Backbone interact. energy: -1.511 local terms energy: -283.961081 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -75.175 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1024.520835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.520835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.320835 (E_RNA) where: Base-Base interactions energy: -627.411 where: short stacking energy: -272.812 Base-Backbone interact. energy: -0.695 local terms energy: -281.214932 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -85.561 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -858.430214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.430214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.630214 (E_RNA) where: Base-Base interactions energy: -504.360 where: short stacking energy: -222.575 Base-Backbone interact. energy: -1.116 local terms energy: -243.155160 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -813.799261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.799261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.599261 (E_RNA) where: Base-Base interactions energy: -454.594 where: short stacking energy: -205.671 Base-Backbone interact. energy: 0.035 local terms energy: -244.039953 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -59.546 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -58.836 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -769.525332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.525332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.925332 (E_RNA) where: Base-Base interactions energy: -442.314 where: short stacking energy: -204.109 Base-Backbone interact. energy: -1.305 local terms energy: -214.306182 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -707.573032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.573032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.173032 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -158.387 Base-Backbone interact. energy: 0.367 local terms energy: -195.508054 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -694.581056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.581056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.581056 (E_RNA) where: Base-Base interactions energy: -383.179 where: short stacking energy: -178.035 Base-Backbone interact. energy: 0.487 local terms energy: -203.889750 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1067.950576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.950576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.550576 (E_RNA) where: Base-Base interactions energy: -648.589 where: short stacking energy: -286.069 Base-Backbone interact. energy: -0.618 local terms energy: -305.343933 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -84.970 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1060.128028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.128028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.728028 (E_RNA) where: Base-Base interactions energy: -640.139 where: short stacking energy: -275.770 Base-Backbone interact. energy: -0.717 local terms energy: -305.872997 where: bonds (distance) C4'-P energy: -64.454 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -43.845 tors. eta vs tors. theta energy: -86.478 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1041.509146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.509146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.109146 (E_RNA) where: Base-Base interactions energy: -649.351 where: short stacking energy: -277.016 Base-Backbone interact. energy: -0.336 local terms energy: -278.421708 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -84.676 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1011.361879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.361879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.161879 (E_RNA) where: Base-Base interactions energy: -640.898 where: short stacking energy: -251.791 Base-Backbone interact. energy: 0.073 local terms energy: -255.337074 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -54.302 flat angles C4'-P-C4' energy: -54.859 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -72.169 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -991.844800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.844800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.444800 (E_RNA) where: Base-Base interactions energy: -614.925 where: short stacking energy: -261.387 Base-Backbone interact. energy: -0.916 local terms energy: -262.604368 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -72.680 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -887.602507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.602507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.002507 (E_RNA) where: Base-Base interactions energy: -503.656 where: short stacking energy: -240.476 Base-Backbone interact. energy: -0.399 local terms energy: -271.947844 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -72.431 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -862.734393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.734393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.534393 (E_RNA) where: Base-Base interactions energy: -488.667 where: short stacking energy: -218.403 Base-Backbone interact. energy: -0.647 local terms energy: -258.220735 where: bonds (distance) C4'-P energy: -42.198 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -748.081249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.081249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.681249 (E_RNA) where: Base-Base interactions energy: -414.016 where: short stacking energy: -186.800 Base-Backbone interact. energy: 2.728 local terms energy: -223.393647 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -743.797049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.797049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.197049 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -185.232 Base-Backbone interact. energy: 0.632 local terms energy: -217.669941 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -682.035633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.035633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.835633 (E_RNA) where: Base-Base interactions energy: -359.541 where: short stacking energy: -166.503 Base-Backbone interact. energy: -0.621 local terms energy: -206.672871 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1064.846101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.846101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.446101 (E_RNA) where: Base-Base interactions energy: -666.680 where: short stacking energy: -280.022 Base-Backbone interact. energy: -0.810 local terms energy: -283.956019 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -59.554 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -81.864 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1051.489501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.489501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.289501 (E_RNA) where: Base-Base interactions energy: -644.135 where: short stacking energy: -275.378 Base-Backbone interact. energy: -1.702 local terms energy: -290.452537 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -60.587 flat angles C4'-P-C4' energy: -59.860 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -80.152 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1042.762908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.762908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.362908 (E_RNA) where: Base-Base interactions energy: -635.741 where: short stacking energy: -266.579 Base-Backbone interact. energy: -1.024 local terms energy: -292.598240 where: bonds (distance) C4'-P energy: -54.777 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -84.662 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1008.436104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.436104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.036104 (E_RNA) where: Base-Base interactions energy: -632.706 where: short stacking energy: -266.364 Base-Backbone interact. energy: -1.521 local terms energy: -260.809134 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -76.718 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -983.706002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.706002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.506002 (E_RNA) where: Base-Base interactions energy: -600.610 where: short stacking energy: -237.136 Base-Backbone interact. energy: -0.787 local terms energy: -267.109368 where: bonds (distance) C4'-P energy: -56.056 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -69.794 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -856.944517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.944517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.344517 (E_RNA) where: Base-Base interactions energy: -495.825 where: short stacking energy: -246.255 Base-Backbone interact. energy: 0.772 local terms energy: -250.292085 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -48.938 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -63.806 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -835.190758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.190758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.590758 (E_RNA) where: Base-Base interactions energy: -495.457 where: short stacking energy: -229.213 Base-Backbone interact. energy: -0.159 local terms energy: -227.974802 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -60.801 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -775.763717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.763717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.363717 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -187.075 Base-Backbone interact. energy: -0.975 local terms energy: -221.385325 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -61.452 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -755.715092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.715092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.715092 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -199.674 Base-Backbone interact. energy: 1.608 local terms energy: -206.851649 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -655.176325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.176325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776325 (E_RNA) where: Base-Base interactions energy: -340.865 where: short stacking energy: -150.989 Base-Backbone interact. energy: 0.280 local terms energy: -201.191284 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -55.831 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1073.328597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.328597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.928597 (E_RNA) where: Base-Base interactions energy: -663.813 where: short stacking energy: -298.602 Base-Backbone interact. energy: -0.311 local terms energy: -295.805243 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -59.655 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -84.852 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1057.956360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.956360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.556360 (E_RNA) where: Base-Base interactions energy: -659.368 where: short stacking energy: -285.951 Base-Backbone interact. energy: 0.265 local terms energy: -285.453270 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -44.326 tors. eta vs tors. theta energy: -87.337 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1018.886571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.886571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.286571 (E_RNA) where: Base-Base interactions energy: -627.465 where: short stacking energy: -266.975 Base-Backbone interact. energy: -0.966 local terms energy: -278.856068 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -78.631 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1025.970865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.970865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.570865 (E_RNA) where: Base-Base interactions energy: -632.890 where: short stacking energy: -279.054 Base-Backbone interact. energy: 0.411 local terms energy: -280.091096 where: bonds (distance) C4'-P energy: -51.290 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -42.802 tors. eta vs tors. theta energy: -81.111 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -985.997161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.997161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.397161 (E_RNA) where: Base-Base interactions energy: -610.743 where: short stacking energy: -261.863 Base-Backbone interact. energy: -1.500 local terms energy: -262.154486 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -76.004 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -864.397207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.397207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.997208 (E_RNA) where: Base-Base interactions energy: -497.428 where: short stacking energy: -230.565 Base-Backbone interact. energy: -0.978 local terms energy: -252.590968 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -66.628 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -796.801939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.801939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.601939 (E_RNA) where: Base-Base interactions energy: -452.055 where: short stacking energy: -191.820 Base-Backbone interact. energy: -2.127 local terms energy: -227.419305 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -818.820180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.820180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.420180 (E_RNA) where: Base-Base interactions energy: -476.369 where: short stacking energy: -205.710 Base-Backbone interact. energy: -0.610 local terms energy: -228.441542 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -701.667471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.667471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867471 (E_RNA) where: Base-Base interactions energy: -362.083 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.080 local terms energy: -229.703903 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -657.323043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.323043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.723043 (E_RNA) where: Base-Base interactions energy: -361.991 where: short stacking energy: -161.201 Base-Backbone interact. energy: -1.238 local terms energy: -182.493899 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1063.339493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.339493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.139493 (E_RNA) where: Base-Base interactions energy: -657.690 where: short stacking energy: -277.862 Base-Backbone interact. energy: -0.498 local terms energy: -289.951606 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -84.861 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1060.183591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.183591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.983591 (E_RNA) where: Base-Base interactions energy: -648.705 where: short stacking energy: -288.650 Base-Backbone interact. energy: 3.419 local terms energy: -299.697450 where: bonds (distance) C4'-P energy: -59.785 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -67.938 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -82.386 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1014.486736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.486736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.086736 (E_RNA) where: Base-Base interactions energy: -609.913 where: short stacking energy: -275.771 Base-Backbone interact. energy: -1.050 local terms energy: -290.123223 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -60.900 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -86.552 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1040.055471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.055471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.855471 (E_RNA) where: Base-Base interactions energy: -641.140 where: short stacking energy: -282.956 Base-Backbone interact. energy: -1.175 local terms energy: -282.540230 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -59.177 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -91.322 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -968.543258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.543258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.143258 (E_RNA) where: Base-Base interactions energy: -592.065 where: short stacking energy: -253.160 Base-Backbone interact. energy: -1.364 local terms energy: -261.714116 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -77.777 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -839.131525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.131525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.731525 (E_RNA) where: Base-Base interactions energy: -490.580 where: short stacking energy: -235.047 Base-Backbone interact. energy: -0.771 local terms energy: -234.380506 where: bonds (distance) C4'-P energy: -47.712 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -776.866390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.866390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.666390 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -193.839 Base-Backbone interact. energy: -0.835 local terms energy: -237.001986 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -60.328 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -792.805165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.805165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.405165 (E_RNA) where: Base-Base interactions energy: -460.666 where: short stacking energy: -193.291 Base-Backbone interact. energy: 1.396 local terms energy: -220.135008 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -717.650505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.650505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.450505 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -173.971 Base-Backbone interact. energy: -0.745 local terms energy: -211.822027 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -708.872039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.872039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872039 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -170.387 Base-Backbone interact. energy: 1.573 local terms energy: -207.995726 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1081.346840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.346840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.946840 (E_RNA) where: Base-Base interactions energy: -657.365 where: short stacking energy: -280.105 Base-Backbone interact. energy: -0.142 local terms energy: -310.439866 where: bonds (distance) C4'-P energy: -60.263 bonds (distance) P-C4' energy: -60.819 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -86.704 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1055.591376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.591376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.391376 (E_RNA) where: Base-Base interactions energy: -632.422 where: short stacking energy: -275.215 Base-Backbone interact. energy: -0.708 local terms energy: -307.261599 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -56.119 flat angles C4'-P-C4' energy: -65.645 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -83.121 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1038.626905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.626905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.226905 (E_RNA) where: Base-Base interactions energy: -639.003 where: short stacking energy: -274.698 Base-Backbone interact. energy: -0.114 local terms energy: -286.109717 where: bonds (distance) C4'-P energy: -53.844 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -80.972 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -990.313916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.313916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.913916 (E_RNA) where: Base-Base interactions energy: -599.163 where: short stacking energy: -257.386 Base-Backbone interact. energy: -0.500 local terms energy: -277.251145 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -65.657 flat angles P-C4'-P energy: -44.836 tors. eta vs tors. theta energy: -78.365 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -956.489442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.489442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.289442 (E_RNA) where: Base-Base interactions energy: -568.823 where: short stacking energy: -237.402 Base-Backbone interact. energy: 1.017 local terms energy: -282.483510 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -60.667 flat angles P-C4'-P energy: -41.293 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -831.507387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.507387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.707387 (E_RNA) where: Base-Base interactions energy: -456.098 where: short stacking energy: -219.013 Base-Backbone interact. energy: -0.521 local terms energy: -265.087670 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -41.873 tors. eta vs tors. theta energy: -66.844 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -817.533467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.533467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.733467 (E_RNA) where: Base-Base interactions energy: -459.136 where: short stacking energy: -211.747 Base-Backbone interact. energy: -0.298 local terms energy: -248.299157 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -58.579 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -62.514 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -776.008366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.008366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.808366 (E_RNA) where: Base-Base interactions energy: -440.821 where: short stacking energy: -182.581 Base-Backbone interact. energy: 4.521 local terms energy: -224.508492 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -761.098122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.098122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.698122 (E_RNA) where: Base-Base interactions energy: -421.147 where: short stacking energy: -180.638 Base-Backbone interact. energy: -0.213 local terms energy: -226.337523 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -688.532183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.532183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132183 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -166.824 Base-Backbone interact. energy: -2.381 local terms energy: -176.037095 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1069.506337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.506337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.306337 (E_RNA) where: Base-Base interactions energy: -660.232 where: short stacking energy: -289.427 Base-Backbone interact. energy: 0.229 local terms energy: -294.303657 where: bonds (distance) C4'-P energy: -61.279 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -59.477 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1044.599533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.599533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.199533 (E_RNA) where: Base-Base interactions energy: -629.912 where: short stacking energy: -280.008 Base-Backbone interact. energy: -0.295 local terms energy: -300.992590 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -60.473 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -90.323 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1033.868678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.868678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.468678 (E_RNA) where: Base-Base interactions energy: -618.571 where: short stacking energy: -271.610 Base-Backbone interact. energy: -0.306 local terms energy: -301.592122 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -42.026 tors. eta vs tors. theta energy: -87.047 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -993.006610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.006610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.806610 (E_RNA) where: Base-Base interactions energy: -601.020 where: short stacking energy: -260.691 Base-Backbone interact. energy: -0.362 local terms energy: -276.425169 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -59.525 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -949.562750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.562750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.362750 (E_RNA) where: Base-Base interactions energy: -587.294 where: short stacking energy: -242.188 Base-Backbone interact. energy: -1.255 local terms energy: -245.813799 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -68.196 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -862.947034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.947034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.547034 (E_RNA) where: Base-Base interactions energy: -486.718 where: short stacking energy: -202.448 Base-Backbone interact. energy: -0.660 local terms energy: -262.169474 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -54.286 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -62.935 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -803.714107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.714107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.314107 (E_RNA) where: Base-Base interactions energy: -465.907 where: short stacking energy: -207.526 Base-Backbone interact. energy: -0.676 local terms energy: -223.730887 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -781.399689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.399689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.599689 (E_RNA) where: Base-Base interactions energy: -444.525 where: short stacking energy: -194.596 Base-Backbone interact. energy: -0.649 local terms energy: -226.425175 where: bonds (distance) C4'-P energy: -57.873 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -735.954966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.954966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.354966 (E_RNA) where: Base-Base interactions energy: -427.237 where: short stacking energy: -181.787 Base-Backbone interact. energy: -1.684 local terms energy: -195.434378 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -720.201751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.201751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.201751 (E_RNA) where: Base-Base interactions energy: -392.074 where: short stacking energy: -178.950 Base-Backbone interact. energy: -0.523 local terms energy: -219.605390 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1083.207217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.207217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.007217 (E_RNA) where: Base-Base interactions energy: -664.297 where: short stacking energy: -298.728 Base-Backbone interact. energy: -0.821 local terms energy: -302.889196 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -93.596 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1058.749669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.749669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.349669 (E_RNA) where: Base-Base interactions energy: -646.018 where: short stacking energy: -272.046 Base-Backbone interact. energy: -1.454 local terms energy: -297.877362 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -49.945 tors. eta vs tors. theta energy: -85.237 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1035.836872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.836872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.436872 (E_RNA) where: Base-Base interactions energy: -623.211 where: short stacking energy: -268.661 Base-Backbone interact. energy: -0.119 local terms energy: -299.107336 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -47.025 tors. eta vs tors. theta energy: -81.634 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -996.235765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.235765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.635765 (E_RNA) where: Base-Base interactions energy: -592.666 where: short stacking energy: -270.730 Base-Backbone interact. energy: -0.124 local terms energy: -291.846055 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -79.681 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -957.927844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.927844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.727844 (E_RNA) where: Base-Base interactions energy: -582.190 where: short stacking energy: -242.859 Base-Backbone interact. energy: -1.522 local terms energy: -259.016216 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -78.345 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -849.870116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.870116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.670116 (E_RNA) where: Base-Base interactions energy: -480.779 where: short stacking energy: -230.098 Base-Backbone interact. energy: -0.980 local terms energy: -252.910594 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -50.721 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -820.721480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.721480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.321480 (E_RNA) where: Base-Base interactions energy: -473.962 where: short stacking energy: -211.149 Base-Backbone interact. energy: -1.650 local terms energy: -231.709440 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -55.061 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -793.965556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.965556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.765556 (E_RNA) where: Base-Base interactions energy: -457.546 where: short stacking energy: -192.383 Base-Backbone interact. energy: 0.757 local terms energy: -221.977289 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -740.633793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.633793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.833793 (E_RNA) where: Base-Base interactions energy: -413.494 where: short stacking energy: -187.666 Base-Backbone interact. energy: 0.411 local terms energy: -217.750512 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -745.364535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.364535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.364535 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -189.886 Base-Backbone interact. energy: -1.124 local terms energy: -198.768020 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1071.777439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.777439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.577439 (E_RNA) where: Base-Base interactions energy: -676.249 where: short stacking energy: -290.580 Base-Backbone interact. energy: 0.676 local terms energy: -281.004308 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -82.480 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1060.860885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.860885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.260885 (E_RNA) where: Base-Base interactions energy: -642.476 where: short stacking energy: -293.746 Base-Backbone interact. energy: -2.013 local terms energy: -304.771709 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -60.798 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -44.980 tors. eta vs tors. theta energy: -90.215 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1029.856832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.856832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.456832 (E_RNA) where: Base-Base interactions energy: -626.708 where: short stacking energy: -276.889 Base-Backbone interact. energy: -0.636 local terms energy: -289.112937 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -43.514 tors. eta vs tors. theta energy: -84.830 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1006.593720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.593720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.193720 (E_RNA) where: Base-Base interactions energy: -607.783 where: short stacking energy: -265.532 Base-Backbone interact. energy: -0.262 local terms energy: -285.148841 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -61.855 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -82.862 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -988.728816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.728816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.328816 (E_RNA) where: Base-Base interactions energy: -615.159 where: short stacking energy: -251.673 Base-Backbone interact. energy: -0.845 local terms energy: -259.325058 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -73.684 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -843.775318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.775318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.375318 (E_RNA) where: Base-Base interactions energy: -482.101 where: short stacking energy: -202.508 Base-Backbone interact. energy: -1.094 local terms energy: -247.180585 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -819.731086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.731086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.531086 (E_RNA) where: Base-Base interactions energy: -469.164 where: short stacking energy: -213.575 Base-Backbone interact. energy: -0.743 local terms energy: -234.623716 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -59.078 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -818.420126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.420126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.020126 (E_RNA) where: Base-Base interactions energy: -472.953 where: short stacking energy: -218.622 Base-Backbone interact. energy: 2.263 local terms energy: -234.330650 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -723.314469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.314469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.714469 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -181.416 Base-Backbone interact. energy: -0.266 local terms energy: -209.825529 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -720.287537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.287537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887537 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -153.605 Base-Backbone interact. energy: 1.395 local terms energy: -214.274269 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1076.460585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.460585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.260585 (E_RNA) where: Base-Base interactions energy: -662.055 where: short stacking energy: -294.060 Base-Backbone interact. energy: -2.938 local terms energy: -296.267392 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -83.070 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1054.647410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.647410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.447410 (E_RNA) where: Base-Base interactions energy: -638.735 where: short stacking energy: -278.848 Base-Backbone interact. energy: -0.752 local terms energy: -299.960102 where: bonds (distance) C4'-P energy: -54.958 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -62.419 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -83.044 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1031.838083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.838083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.438083 (E_RNA) where: Base-Base interactions energy: -642.496 where: short stacking energy: -279.335 Base-Backbone interact. energy: -0.188 local terms energy: -275.753972 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -63.733 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -84.476 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1021.396916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.396916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.796916 (E_RNA) where: Base-Base interactions energy: -627.717 where: short stacking energy: -277.767 Base-Backbone interact. energy: -0.361 local terms energy: -281.719107 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -83.941 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1013.187034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.187034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.987034 (E_RNA) where: Base-Base interactions energy: -644.030 where: short stacking energy: -265.211 Base-Backbone interact. energy: -1.060 local terms energy: -252.896805 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -65.522 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -827.925911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.925911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.525911 (E_RNA) where: Base-Base interactions energy: -479.672 where: short stacking energy: -204.792 Base-Backbone interact. energy: 2.015 local terms energy: -236.868565 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -824.716373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.716373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.316373 (E_RNA) where: Base-Base interactions energy: -481.542 where: short stacking energy: -218.299 Base-Backbone interact. energy: 2.013 local terms energy: -231.786981 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -783.918466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.918466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.718466 (E_RNA) where: Base-Base interactions energy: -426.619 where: short stacking energy: -195.954 Base-Backbone interact. energy: -1.153 local terms energy: -240.946411 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -724.735564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.735564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.335564 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.681 local terms energy: -211.354956 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -666.495046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.495046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.295046 (E_RNA) where: Base-Base interactions energy: -376.380 where: short stacking energy: -160.389 Base-Backbone interact. energy: -0.278 local terms energy: -174.637545 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1093.450905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.450905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.050905 (E_RNA) where: Base-Base interactions energy: -662.245 where: short stacking energy: -296.678 Base-Backbone interact. energy: -1.006 local terms energy: -316.800214 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -63.478 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -95.222 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1051.497444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.497444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.897444 (E_RNA) where: Base-Base interactions energy: -647.985 where: short stacking energy: -294.057 Base-Backbone interact. energy: -0.644 local terms energy: -291.268282 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -86.638 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1056.882100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.882100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.682100 (E_RNA) where: Base-Base interactions energy: -637.574 where: short stacking energy: -287.599 Base-Backbone interact. energy: -1.682 local terms energy: -302.426323 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -82.696 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1013.929853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.929853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.329853 (E_RNA) where: Base-Base interactions energy: -616.013 where: short stacking energy: -258.631 Base-Backbone interact. energy: -0.961 local terms energy: -285.355663 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -79.412 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -960.504241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.504241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.304241 (E_RNA) where: Base-Base interactions energy: -569.092 where: short stacking energy: -240.458 Base-Backbone interact. energy: -0.356 local terms energy: -275.856720 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -76.645 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -836.358956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.358956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.958956 (E_RNA) where: Base-Base interactions energy: -477.927 where: short stacking energy: -208.468 Base-Backbone interact. energy: -0.322 local terms energy: -244.710757 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -57.420 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -769.850266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.850266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.050266 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -202.987 Base-Backbone interact. energy: -0.994 local terms energy: -223.812888 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -47.913 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -759.868334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.868334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.468334 (E_RNA) where: Base-Base interactions energy: -424.335 where: short stacking energy: -183.577 Base-Backbone interact. energy: 1.771 local terms energy: -223.904300 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -737.942491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.942491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.542491 (E_RNA) where: Base-Base interactions energy: -414.442 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.737 local terms energy: -209.362725 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -711.750509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.750509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.150509 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -175.433 Base-Backbone interact. energy: -1.442 local terms energy: -196.694639 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1095.786633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.786633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.586633 (E_RNA) where: Base-Base interactions energy: -658.968 where: short stacking energy: -289.464 Base-Backbone interact. energy: -1.890 local terms energy: -319.728886 where: bonds (distance) C4'-P energy: -59.400 bonds (distance) P-C4' energy: -59.676 flat angles C4'-P-C4' energy: -66.785 flat angles P-C4'-P energy: -44.431 tors. eta vs tors. theta energy: -89.437 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1054.507094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.507094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.307094 (E_RNA) where: Base-Base interactions energy: -644.384 where: short stacking energy: -284.906 Base-Backbone interact. energy: -0.410 local terms energy: -294.512925 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -61.695 flat angles P-C4'-P energy: -46.877 tors. eta vs tors. theta energy: -86.593 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1057.880138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.880138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.480138 (E_RNA) where: Base-Base interactions energy: -651.676 where: short stacking energy: -284.639 Base-Backbone interact. energy: 2.260 local terms energy: -295.064351 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -62.655 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -78.673 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1019.273308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.273308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.073308 (E_RNA) where: Base-Base interactions energy: -629.872 where: short stacking energy: -275.154 Base-Backbone interact. energy: -0.577 local terms energy: -273.624036 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -53.287 tors. eta vs tors. theta energy: -79.192 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -981.657723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.657723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.257723 (E_RNA) where: Base-Base interactions energy: -594.229 where: short stacking energy: -251.853 Base-Backbone interact. energy: -0.297 local terms energy: -273.731491 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -54.283 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -78.659 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -869.991306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.991306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.791306 (E_RNA) where: Base-Base interactions energy: -504.937 where: short stacking energy: -225.287 Base-Backbone interact. energy: 0.528 local terms energy: -250.381790 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -56.743 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -766.390180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.390180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.790180 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -184.061 Base-Backbone interact. energy: -0.609 local terms energy: -234.981759 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -750.038299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.038299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.238299 (E_RNA) where: Base-Base interactions energy: -427.933 where: short stacking energy: -193.423 Base-Backbone interact. energy: 0.594 local terms energy: -212.899184 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -785.096821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.096821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.896821 (E_RNA) where: Base-Base interactions energy: -441.127 where: short stacking energy: -183.836 Base-Backbone interact. energy: -1.376 local terms energy: -227.393858 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -711.337499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.337499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.137499 (E_RNA) where: Base-Base interactions energy: -381.422 where: short stacking energy: -183.608 Base-Backbone interact. energy: 3.784 local terms energy: -218.499652 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1080.284655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.284655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.684655 (E_RNA) where: Base-Base interactions energy: -672.193 where: short stacking energy: -290.171 Base-Backbone interact. energy: -1.095 local terms energy: -295.396654 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -91.757 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1048.516284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.516284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.316284 (E_RNA) where: Base-Base interactions energy: -639.021 where: short stacking energy: -273.348 Base-Backbone interact. energy: 1.538 local terms energy: -295.834140 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -57.036 flat angles C4'-P-C4' energy: -62.085 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -80.558 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1034.659224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.659224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.459224 (E_RNA) where: Base-Base interactions energy: -630.906 where: short stacking energy: -277.931 Base-Backbone interact. energy: -0.003 local terms energy: -288.550270 where: bonds (distance) C4'-P energy: -51.281 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -83.778 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1000.655763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.655763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.255763 (E_RNA) where: Base-Base interactions energy: -597.958 where: short stacking energy: -264.774 Base-Backbone interact. energy: 0.354 local terms energy: -289.652371 where: bonds (distance) C4'-P energy: -48.562 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -62.369 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -82.727 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1017.346130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.346130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.746130 (E_RNA) where: Base-Base interactions energy: -626.416 where: short stacking energy: -267.365 Base-Backbone interact. energy: -1.352 local terms energy: -277.977636 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -83.997 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -860.540241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.540241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.340241 (E_RNA) where: Base-Base interactions energy: -499.078 where: short stacking energy: -212.215 Base-Backbone interact. energy: -0.337 local terms energy: -245.925842 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -799.845293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.845293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.845293 (E_RNA) where: Base-Base interactions energy: -471.108 where: short stacking energy: -202.445 Base-Backbone interact. energy: 0.682 local terms energy: -221.418936 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -802.700883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.700883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.300883 (E_RNA) where: Base-Base interactions energy: -472.138 where: short stacking energy: -218.527 Base-Backbone interact. energy: 0.561 local terms energy: -217.723700 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -61.277 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -736.650821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.650821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.450821 (E_RNA) where: Base-Base interactions energy: -407.033 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.804 local terms energy: -213.614134 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -659.101609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.101609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.901609 (E_RNA) where: Base-Base interactions energy: -344.833 where: short stacking energy: -142.734 Base-Backbone interact. energy: 0.756 local terms energy: -199.825170 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1083.986318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.986318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.586318 (E_RNA) where: Base-Base interactions energy: -676.211 where: short stacking energy: -298.809 Base-Backbone interact. energy: -1.371 local terms energy: -293.005213 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -85.835 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1046.083218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.083218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.883218 (E_RNA) where: Base-Base interactions energy: -632.901 where: short stacking energy: -277.377 Base-Backbone interact. energy: -0.016 local terms energy: -297.965513 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -44.585 tors. eta vs tors. theta energy: -80.512 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1030.156470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.156470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.956470 (E_RNA) where: Base-Base interactions energy: -633.216 where: short stacking energy: -274.767 Base-Backbone interact. energy: -0.278 local terms energy: -281.462007 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -85.861 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -982.653529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.653529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.053529 (E_RNA) where: Base-Base interactions energy: -594.220 where: short stacking energy: -256.837 Base-Backbone interact. energy: -0.890 local terms energy: -275.943273 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -56.441 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -77.284 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -992.288304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.288304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.488304 (E_RNA) where: Base-Base interactions energy: -593.733 where: short stacking energy: -247.790 Base-Backbone interact. energy: -0.634 local terms energy: -288.121682 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -86.749 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -838.514719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.514719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.114719 (E_RNA) where: Base-Base interactions energy: -489.223 where: short stacking energy: -211.557 Base-Backbone interact. energy: -1.872 local terms energy: -234.020046 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -827.966158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.966158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.566158 (E_RNA) where: Base-Base interactions energy: -478.865 where: short stacking energy: -211.037 Base-Backbone interact. energy: -1.547 local terms energy: -234.153773 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -798.611404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.611404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.811404 (E_RNA) where: Base-Base interactions energy: -454.646 where: short stacking energy: -204.048 Base-Backbone interact. energy: -1.389 local terms energy: -232.775790 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -733.152719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.152719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.952719 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.285 local terms energy: -176.427694 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -652.626139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.626139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.026139 (E_RNA) where: Base-Base interactions energy: -346.807 where: short stacking energy: -146.676 Base-Backbone interact. energy: 1.312 local terms energy: -195.531069 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1074.374975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.374975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.174975 (E_RNA) where: Base-Base interactions energy: -664.386 where: short stacking energy: -283.475 Base-Backbone interact. energy: -1.344 local terms energy: -293.445117 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -63.929 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -82.857 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1057.479048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.479048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.079048 (E_RNA) where: Base-Base interactions energy: -645.335 where: short stacking energy: -276.322 Base-Backbone interact. energy: -1.369 local terms energy: -297.375681 where: bonds (distance) C4'-P energy: -61.950 bonds (distance) P-C4' energy: -59.895 flat angles C4'-P-C4' energy: -60.390 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -79.627 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1038.987831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.987831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.587831 (E_RNA) where: Base-Base interactions energy: -639.394 where: short stacking energy: -272.614 Base-Backbone interact. energy: -0.336 local terms energy: -285.857741 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -51.669 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -76.526 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -984.530323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.530323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.930323 (E_RNA) where: Base-Base interactions energy: -619.331 where: short stacking energy: -271.951 Base-Backbone interact. energy: -0.808 local terms energy: -252.790863 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -73.795 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -973.818381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.818381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.418381 (E_RNA) where: Base-Base interactions energy: -582.485 where: short stacking energy: -243.335 Base-Backbone interact. energy: -0.477 local terms energy: -277.456151 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -74.997 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -857.959629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.959629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.759629 (E_RNA) where: Base-Base interactions energy: -501.652 where: short stacking energy: -223.866 Base-Backbone interact. energy: 0.426 local terms energy: -241.534308 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -823.280707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.280707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.080707 (E_RNA) where: Base-Base interactions energy: -479.294 where: short stacking energy: -211.275 Base-Backbone interact. energy: -0.560 local terms energy: -228.227250 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -782.548692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.548692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.548692 (E_RNA) where: Base-Base interactions energy: -428.509 where: short stacking energy: -194.789 Base-Backbone interact. energy: -1.758 local terms energy: -244.282502 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -740.361940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.361940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.161940 (E_RNA) where: Base-Base interactions energy: -407.649 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.258 local terms energy: -217.255340 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -49.727 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -706.236797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.236797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.036797 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -171.064 Base-Backbone interact. energy: -1.394 local terms energy: -218.511605 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1072.663778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.663778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.463778 (E_RNA) where: Base-Base interactions energy: -657.946 where: short stacking energy: -302.111 Base-Backbone interact. energy: -1.550 local terms energy: -297.967822 where: bonds (distance) C4'-P energy: -55.205 bonds (distance) P-C4' energy: -56.409 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -82.566 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1073.421250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.421250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.221250 (E_RNA) where: Base-Base interactions energy: -658.701 where: short stacking energy: -293.082 Base-Backbone interact. energy: -0.493 local terms energy: -299.027924 where: bonds (distance) C4'-P energy: -57.062 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -63.830 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -81.823 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1036.005600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.005600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.805600 (E_RNA) where: Base-Base interactions energy: -630.739 where: short stacking energy: -282.170 Base-Backbone interact. energy: -0.371 local terms energy: -289.696087 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -84.157 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -992.850773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.850773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.450773 (E_RNA) where: Base-Base interactions energy: -602.259 where: short stacking energy: -252.234 Base-Backbone interact. energy: -1.626 local terms energy: -275.565669 where: bonds (distance) C4'-P energy: -53.884 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -40.338 tors. eta vs tors. theta energy: -75.338 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -997.598694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.598694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.198694 (E_RNA) where: Base-Base interactions energy: -600.258 where: short stacking energy: -258.906 Base-Backbone interact. energy: -0.362 local terms energy: -283.578740 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -78.903 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -848.750025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.750025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.950025 (E_RNA) where: Base-Base interactions energy: -505.989 where: short stacking energy: -214.927 Base-Backbone interact. energy: -0.626 local terms energy: -232.334744 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -57.407 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -840.062448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.062448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.662448 (E_RNA) where: Base-Base interactions energy: -486.541 where: short stacking energy: -221.315 Base-Backbone interact. energy: -0.760 local terms energy: -239.361458 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -821.325790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.325790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.925790 (E_RNA) where: Base-Base interactions energy: -475.739 where: short stacking energy: -210.393 Base-Backbone interact. energy: -2.339 local terms energy: -229.846955 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -58.989 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -754.066212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.066212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.466212 (E_RNA) where: Base-Base interactions energy: -422.974 where: short stacking energy: -177.927 Base-Backbone interact. energy: -0.666 local terms energy: -218.826307 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -769.933945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.933945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.133945 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -187.448 Base-Backbone interact. energy: 2.063 local terms energy: -233.837503 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -57.633 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1055.599066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.599066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.199066 (E_RNA) where: Base-Base interactions energy: -654.416 where: short stacking energy: -266.578 Base-Backbone interact. energy: -0.044 local terms energy: -287.739453 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -58.482 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -74.058 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1050.941474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.941474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.741474 (E_RNA) where: Base-Base interactions energy: -646.924 where: short stacking energy: -271.595 Base-Backbone interact. energy: -1.375 local terms energy: -287.442307 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -83.526 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1041.328078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.328078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.128078 (E_RNA) where: Base-Base interactions energy: -638.198 where: short stacking energy: -280.164 Base-Backbone interact. energy: 0.133 local terms energy: -288.063792 where: bonds (distance) C4'-P energy: -52.426 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -85.124 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -975.114549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.114549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.914549 (E_RNA) where: Base-Base interactions energy: -591.794 where: short stacking energy: -263.271 Base-Backbone interact. energy: 0.965 local terms energy: -269.085221 where: bonds (distance) C4'-P energy: -47.689 bonds (distance) P-C4' energy: -49.036 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -76.539 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -983.755034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.755034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.555034 (E_RNA) where: Base-Base interactions energy: -607.787 where: short stacking energy: -251.438 Base-Backbone interact. energy: -0.644 local terms energy: -260.124043 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -76.570 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -871.517219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.517219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.317219 (E_RNA) where: Base-Base interactions energy: -493.995 where: short stacking energy: -222.438 Base-Backbone interact. energy: -0.876 local terms energy: -261.445498 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -64.397 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -812.474196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.474196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.874196 (E_RNA) where: Base-Base interactions energy: -475.606 where: short stacking energy: -219.609 Base-Backbone interact. energy: -0.590 local terms energy: -224.678592 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -58.183 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -798.349417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.349417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.949417 (E_RNA) where: Base-Base interactions energy: -449.387 where: short stacking energy: -199.779 Base-Backbone interact. energy: 0.535 local terms energy: -236.097466 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -764.037216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.037216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.237216 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -199.345 Base-Backbone interact. energy: -0.481 local terms energy: -219.740111 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -54.148 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -713.277487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.277487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.877487 (E_RNA) where: Base-Base interactions energy: -396.775 where: short stacking energy: -173.141 Base-Backbone interact. energy: 0.303 local terms energy: -203.406028 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1074.165042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.165042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.965042 (E_RNA) where: Base-Base interactions energy: -654.243 where: short stacking energy: -290.557 Base-Backbone interact. energy: -1.038 local terms energy: -303.683341 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -58.940 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -85.074 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1047.707030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.707030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.307030 (E_RNA) where: Base-Base interactions energy: -640.219 where: short stacking energy: -280.457 Base-Backbone interact. energy: -0.122 local terms energy: -293.966552 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -81.353 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1046.898657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.898657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.698657 (E_RNA) where: Base-Base interactions energy: -643.556 where: short stacking energy: -275.362 Base-Backbone interact. energy: -1.709 local terms energy: -286.433582 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -68.625 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -86.317 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -972.985479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.985479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.785479 (E_RNA) where: Base-Base interactions energy: -578.403 where: short stacking energy: -250.320 Base-Backbone interact. energy: -0.605 local terms energy: -278.777857 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -71.965 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -976.520832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.520832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.320832 (E_RNA) where: Base-Base interactions energy: -597.942 where: short stacking energy: -243.223 Base-Backbone interact. energy: -1.536 local terms energy: -261.842610 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -44.155 tors. eta vs tors. theta energy: -75.329 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -875.267320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.267320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.067320 (E_RNA) where: Base-Base interactions energy: -533.269 where: short stacking energy: -230.217 Base-Backbone interact. energy: -0.133 local terms energy: -226.664955 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -811.604154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.604154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.204154 (E_RNA) where: Base-Base interactions energy: -458.684 where: short stacking energy: -197.893 Base-Backbone interact. energy: 0.980 local terms energy: -240.499765 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -38.365 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -796.589396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.589396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.189396 (E_RNA) where: Base-Base interactions energy: -459.170 where: short stacking energy: -198.590 Base-Backbone interact. energy: 1.836 local terms energy: -225.855908 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -54.311 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -769.649849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.649849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.049849 (E_RNA) where: Base-Base interactions energy: -432.398 where: short stacking energy: -188.235 Base-Backbone interact. energy: -1.594 local terms energy: -224.058103 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -711.063619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.063619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463619 (E_RNA) where: Base-Base interactions energy: -390.628 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.314 local terms energy: -208.521184 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1055.807854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.807854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.607854 (E_RNA) where: Base-Base interactions energy: -644.040 where: short stacking energy: -271.333 Base-Backbone interact. energy: -1.013 local terms energy: -295.554592 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -58.170 flat angles C4'-P-C4' energy: -65.090 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1057.193059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.193059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.793059 (E_RNA) where: Base-Base interactions energy: -642.538 where: short stacking energy: -286.596 Base-Backbone interact. energy: -0.702 local terms energy: -300.552800 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -85.690 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1031.401281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.401281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.001281 (E_RNA) where: Base-Base interactions energy: -627.978 where: short stacking energy: -270.716 Base-Backbone interact. energy: 1.103 local terms energy: -291.125476 where: bonds (distance) C4'-P energy: -52.990 bonds (distance) P-C4' energy: -63.913 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -77.078 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -985.867166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.867166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.667166 (E_RNA) where: Base-Base interactions energy: -600.701 where: short stacking energy: -270.064 Base-Backbone interact. energy: -0.608 local terms energy: -269.357938 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -82.345 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -970.043704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.043704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.843704 (E_RNA) where: Base-Base interactions energy: -588.856 where: short stacking energy: -250.525 Base-Backbone interact. energy: -0.176 local terms energy: -265.811432 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -56.382 flat angles P-C4'-P energy: -46.868 tors. eta vs tors. theta energy: -73.380 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -876.738930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.738930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.538930 (E_RNA) where: Base-Base interactions energy: -539.167 where: short stacking energy: -229.635 Base-Backbone interact. energy: -0.422 local terms energy: -221.950234 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -800.497359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.497359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.697359 (E_RNA) where: Base-Base interactions energy: -465.784 where: short stacking energy: -201.531 Base-Backbone interact. energy: 3.643 local terms energy: -228.556178 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -818.387201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.387201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.187201 (E_RNA) where: Base-Base interactions energy: -452.029 where: short stacking energy: -207.984 Base-Backbone interact. energy: -0.072 local terms energy: -251.085747 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -56.958 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -750.145715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.145715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.745715 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -182.698 Base-Backbone interact. energy: 0.335 local terms energy: -210.319178 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -709.269699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.269699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.669699 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -171.901 Base-Backbone interact. energy: 1.325 local terms energy: -201.425832 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1056.712783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.712783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.512783 (E_RNA) where: Base-Base interactions energy: -647.188 where: short stacking energy: -295.311 Base-Backbone interact. energy: -0.137 local terms energy: -294.187471 where: bonds (distance) C4'-P energy: -61.801 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -83.436 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1066.130865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.130865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.330865 (E_RNA) where: Base-Base interactions energy: -653.488 where: short stacking energy: -292.194 Base-Backbone interact. energy: -0.984 local terms energy: -301.859174 where: bonds (distance) C4'-P energy: -52.733 bonds (distance) P-C4' energy: -53.581 flat angles C4'-P-C4' energy: -64.557 flat angles P-C4'-P energy: -41.753 tors. eta vs tors. theta energy: -89.235 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1031.326272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.326272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.726272 (E_RNA) where: Base-Base interactions energy: -620.516 where: short stacking energy: -263.822 Base-Backbone interact. energy: -0.998 local terms energy: -298.212055 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -65.174 flat angles P-C4'-P energy: -39.527 tors. eta vs tors. theta energy: -80.219 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -982.125877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.125877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.525877 (E_RNA) where: Base-Base interactions energy: -601.493 where: short stacking energy: -268.248 Base-Backbone interact. energy: 0.100 local terms energy: -269.133358 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -39.885 tors. eta vs tors. theta energy: -78.069 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -897.231966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.231966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.031966 (E_RNA) where: Base-Base interactions energy: -518.449 where: short stacking energy: -228.242 Base-Backbone interact. energy: 0.316 local terms energy: -263.899683 where: bonds (distance) C4'-P energy: -54.822 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -64.952 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -949.898882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.898882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.498882 (E_RNA) where: Base-Base interactions energy: -578.528 where: short stacking energy: -255.978 Base-Backbone interact. energy: -1.943 local terms energy: -256.027780 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -78.361 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -810.736520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.736520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.536520 (E_RNA) where: Base-Base interactions energy: -462.999 where: short stacking energy: -202.567 Base-Backbone interact. energy: 2.799 local terms energy: -235.336005 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -778.850214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.850214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.850214 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -191.021 Base-Backbone interact. energy: 1.926 local terms energy: -230.779578 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -710.628077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.628077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.228077 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -173.761 Base-Backbone interact. energy: 3.405 local terms energy: -198.578751 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -722.760115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.760115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.960115 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -173.831 Base-Backbone interact. energy: 1.141 local terms energy: -207.182413 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1055.653166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.653166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.453166 (E_RNA) where: Base-Base interactions energy: -651.072 where: short stacking energy: -292.128 Base-Backbone interact. energy: -0.070 local terms energy: -289.310508 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -87.771 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1057.941946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.941946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.741946 (E_RNA) where: Base-Base interactions energy: -648.663 where: short stacking energy: -275.066 Base-Backbone interact. energy: -0.922 local terms energy: -293.156817 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -89.895 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1030.508593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.508593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.108593 (E_RNA) where: Base-Base interactions energy: -631.757 where: short stacking energy: -273.734 Base-Backbone interact. energy: -0.342 local terms energy: -285.009616 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -82.591 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1008.249447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.249447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.849447 (E_RNA) where: Base-Base interactions energy: -617.911 where: short stacking energy: -270.418 Base-Backbone interact. energy: -1.011 local terms energy: -275.926972 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -82.365 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -918.638954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.638954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.838954 (E_RNA) where: Base-Base interactions energy: -545.008 where: short stacking energy: -245.705 Base-Backbone interact. energy: -1.846 local terms energy: -261.985107 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -994.842750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.842750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.842750 (E_RNA) where: Base-Base interactions energy: -603.075 where: short stacking energy: -263.925 Base-Backbone interact. energy: -0.970 local terms energy: -282.797519 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -81.150 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -796.030592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.030592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.630592 (E_RNA) where: Base-Base interactions energy: -439.061 where: short stacking energy: -190.565 Base-Backbone interact. energy: -1.142 local terms energy: -242.426938 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -782.158217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.158217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.758217 (E_RNA) where: Base-Base interactions energy: -439.156 where: short stacking energy: -194.603 Base-Backbone interact. energy: -1.468 local terms energy: -228.134643 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -57.415 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -764.296941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.296941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.696941 (E_RNA) where: Base-Base interactions energy: -438.333 where: short stacking energy: -189.156 Base-Backbone interact. energy: -0.785 local terms energy: -213.579346 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -719.280138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.280138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.680138 (E_RNA) where: Base-Base interactions energy: -399.213 where: short stacking energy: -174.941 Base-Backbone interact. energy: 1.469 local terms energy: -209.936531 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1090.090781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.090781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.890781 (E_RNA) where: Base-Base interactions energy: -662.034 where: short stacking energy: -287.773 Base-Backbone interact. energy: -0.561 local terms energy: -312.295584 where: bonds (distance) C4'-P energy: -55.803 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -90.270 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1058.059323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.059323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.459323 (E_RNA) where: Base-Base interactions energy: -651.512 where: short stacking energy: -288.122 Base-Backbone interact. energy: -0.484 local terms energy: -294.463874 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -57.814 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -86.464 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1026.504895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.504895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.304895 (E_RNA) where: Base-Base interactions energy: -619.320 where: short stacking energy: -271.877 Base-Backbone interact. energy: -1.552 local terms energy: -290.432685 where: bonds (distance) C4'-P energy: -55.241 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -64.856 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -77.510 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1016.939817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.939817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.339817 (E_RNA) where: Base-Base interactions energy: -615.905 where: short stacking energy: -280.213 Base-Backbone interact. energy: 1.396 local terms energy: -290.830311 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -85.506 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1003.040688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.040688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.440688 (E_RNA) where: Base-Base interactions energy: -611.616 where: short stacking energy: -264.990 Base-Backbone interact. energy: -1.068 local terms energy: -278.756755 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -60.278 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -85.363 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -923.064362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.064362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.264362 (E_RNA) where: Base-Base interactions energy: -546.490 where: short stacking energy: -249.584 Base-Backbone interact. energy: 2.408 local terms energy: -269.181909 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -81.266 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -835.178758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.178758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.778758 (E_RNA) where: Base-Base interactions energy: -473.329 where: short stacking energy: -197.204 Base-Backbone interact. energy: -1.082 local terms energy: -247.367466 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -729.322502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.322502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.122502 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -174.883 Base-Backbone interact. energy: -0.226 local terms energy: -220.308475 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -773.722526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.722526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.122526 (E_RNA) where: Base-Base interactions energy: -435.905 where: short stacking energy: -197.204 Base-Backbone interact. energy: -0.475 local terms energy: -225.742554 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -703.804569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.804569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.604569 (E_RNA) where: Base-Base interactions energy: -389.064 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.816 local terms energy: -198.724557 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1086.954317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.954317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.554317 (E_RNA) where: Base-Base interactions energy: -661.043 where: short stacking energy: -281.798 Base-Backbone interact. energy: 2.449 local terms energy: -314.960419 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -63.634 flat angles P-C4'-P energy: -47.435 tors. eta vs tors. theta energy: -87.869 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1048.530264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.530264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.330264 (E_RNA) where: Base-Base interactions energy: -645.263 where: short stacking energy: -281.283 Base-Backbone interact. energy: -0.912 local terms energy: -287.155482 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -84.267 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1052.442273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.442273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.042273 (E_RNA) where: Base-Base interactions energy: -644.764 where: short stacking energy: -273.577 Base-Backbone interact. energy: -0.818 local terms energy: -293.460027 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -61.810 flat angles C4'-P-C4' energy: -55.411 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -82.453 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1032.339591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.339591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.939591 (E_RNA) where: Base-Base interactions energy: -625.669 where: short stacking energy: -278.611 Base-Backbone interact. energy: -0.092 local terms energy: -293.178549 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -87.664 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -990.897296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.897296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.097296 (E_RNA) where: Base-Base interactions energy: -596.361 where: short stacking energy: -248.664 Base-Backbone interact. energy: -0.129 local terms energy: -284.607846 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -61.251 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -75.831 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -886.640647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.640647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.240647 (E_RNA) where: Base-Base interactions energy: -524.778 where: short stacking energy: -245.628 Base-Backbone interact. energy: 2.170 local terms energy: -250.632600 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -71.661 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -873.330812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.330812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.130812 (E_RNA) where: Base-Base interactions energy: -501.627 where: short stacking energy: -230.229 Base-Backbone interact. energy: -1.598 local terms energy: -254.905307 where: bonds (distance) C4'-P energy: -55.291 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -838.721479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.721479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.321479 (E_RNA) where: Base-Base interactions energy: -478.147 where: short stacking energy: -210.511 Base-Backbone interact. energy: -0.076 local terms energy: -247.098988 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -770.407554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.407554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.807554 (E_RNA) where: Base-Base interactions energy: -432.546 where: short stacking energy: -199.156 Base-Backbone interact. energy: -0.307 local terms energy: -225.954449 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -737.416609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.416609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.216609 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -185.166 Base-Backbone interact. energy: -0.369 local terms energy: -210.794706 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -53.903 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1083.202079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.202079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.002079 (E_RNA) where: Base-Base interactions energy: -663.147 where: short stacking energy: -289.862 Base-Backbone interact. energy: -0.881 local terms energy: -303.974595 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -90.782 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1049.169385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.169385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.969385 (E_RNA) where: Base-Base interactions energy: -642.221 where: short stacking energy: -273.882 Base-Backbone interact. energy: 4.198 local terms energy: -295.946875 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -61.543 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -82.207 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1035.110897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.110897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.710897 (E_RNA) where: Base-Base interactions energy: -632.304 where: short stacking energy: -270.956 Base-Backbone interact. energy: 0.227 local terms energy: -289.634226 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -56.785 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -83.777 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1042.368723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.368723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.168723 (E_RNA) where: Base-Base interactions energy: -635.134 where: short stacking energy: -268.590 Base-Backbone interact. energy: 0.858 local terms energy: -292.892705 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -79.806 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1005.359657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.359657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.159657 (E_RNA) where: Base-Base interactions energy: -606.371 where: short stacking energy: -264.757 Base-Backbone interact. energy: -1.102 local terms energy: -282.687152 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -41.869 tors. eta vs tors. theta energy: -83.179 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -900.053278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.053278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.253278 (E_RNA) where: Base-Base interactions energy: -540.324 where: short stacking energy: -229.624 Base-Backbone interact. energy: -0.958 local terms energy: -248.970907 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -72.020 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -783.858676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.858676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.658676 (E_RNA) where: Base-Base interactions energy: -447.423 where: short stacking energy: -182.542 Base-Backbone interact. energy: 1.175 local terms energy: -231.410668 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -791.471462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.471462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.071462 (E_RNA) where: Base-Base interactions energy: -443.509 where: short stacking energy: -193.912 Base-Backbone interact. energy: 0.029 local terms energy: -234.591012 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -54.642 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -754.091785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.091785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.691785 (E_RNA) where: Base-Base interactions energy: -437.237 where: short stacking energy: -177.489 Base-Backbone interact. energy: -0.836 local terms energy: -202.618472 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -728.782730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.782730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.982730 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -162.162 Base-Backbone interact. energy: -1.384 local terms energy: -223.175863 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1061.285166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.285166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.885166 (E_RNA) where: Base-Base interactions energy: -641.587 where: short stacking energy: -269.428 Base-Backbone interact. energy: -0.339 local terms energy: -305.959746 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -61.474 flat angles C4'-P-C4' energy: -63.606 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -82.781 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1054.416622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.416622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.816622 (E_RNA) where: Base-Base interactions energy: -648.584 where: short stacking energy: -275.495 Base-Backbone interact. energy: 0.326 local terms energy: -294.558231 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -62.940 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -80.684 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1032.795491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.795491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.595491 (E_RNA) where: Base-Base interactions energy: -641.029 where: short stacking energy: -270.370 Base-Backbone interact. energy: -1.566 local terms energy: -275.000651 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -88.774 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1010.595211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.595211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.395211 (E_RNA) where: Base-Base interactions energy: -615.499 where: short stacking energy: -273.765 Base-Backbone interact. energy: -0.790 local terms energy: -279.105882 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -89.251 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1010.041337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.041337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.841337 (E_RNA) where: Base-Base interactions energy: -613.095 where: short stacking energy: -264.907 Base-Backbone interact. energy: 0.297 local terms energy: -282.043294 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -902.016015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.016015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.816015 (E_RNA) where: Base-Base interactions energy: -538.344 where: short stacking energy: -245.924 Base-Backbone interact. energy: 0.044 local terms energy: -248.516062 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -67.890 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -802.752348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.752348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.952348 (E_RNA) where: Base-Base interactions energy: -458.520 where: short stacking energy: -206.457 Base-Backbone interact. energy: -0.075 local terms energy: -234.357878 where: bonds (distance) C4'-P energy: -51.008 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -803.986974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.986974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.386974 (E_RNA) where: Base-Base interactions energy: -472.469 where: short stacking energy: -191.823 Base-Backbone interact. energy: 0.992 local terms energy: -220.910001 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -743.184533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.184533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.784533 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -190.425 Base-Backbone interact. energy: 0.719 local terms energy: -218.692724 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -714.411822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.411822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.211822 (E_RNA) where: Base-Base interactions energy: -396.765 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.832 local terms energy: -201.614746 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1078.661999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.661999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.461999 (E_RNA) where: Base-Base interactions energy: -657.759 where: short stacking energy: -295.420 Base-Backbone interact. energy: -0.060 local terms energy: -305.643319 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -56.997 flat angles C4'-P-C4' energy: -65.500 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -92.404 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1054.617517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.617517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.417517 (E_RNA) where: Base-Base interactions energy: -631.986 where: short stacking energy: -278.762 Base-Backbone interact. energy: -0.261 local terms energy: -307.169804 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -90.336 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1033.005906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.005906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.805906 (E_RNA) where: Base-Base interactions energy: -630.273 where: short stacking energy: -273.057 Base-Backbone interact. energy: -0.569 local terms energy: -286.963765 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -83.214 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1034.664731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.664731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.264731 (E_RNA) where: Base-Base interactions energy: -633.603 where: short stacking energy: -272.297 Base-Backbone interact. energy: -0.720 local terms energy: -286.941311 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -84.385 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -928.169399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.169399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.969399 (E_RNA) where: Base-Base interactions energy: -542.590 where: short stacking energy: -257.193 Base-Backbone interact. energy: -0.810 local terms energy: -269.570194 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -74.338 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -970.064746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.064746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.864746 (E_RNA) where: Base-Base interactions energy: -583.515 where: short stacking energy: -250.644 Base-Backbone interact. energy: -1.437 local terms energy: -269.912739 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -74.555 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -815.296519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.296519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.096519 (E_RNA) where: Base-Base interactions energy: -458.086 where: short stacking energy: -199.391 Base-Backbone interact. energy: 1.370 local terms energy: -243.380242 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -785.079094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.079094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.679094 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -198.161 Base-Backbone interact. energy: 0.777 local terms energy: -236.824662 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -700.459934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.459934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.059934 (E_RNA) where: Base-Base interactions energy: -379.531 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.582 local terms energy: -206.946325 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -703.349149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.349149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.749149 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.919 local terms energy: -203.878216 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1082.722693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.722693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.522693 (E_RNA) where: Base-Base interactions energy: -659.093 where: short stacking energy: -291.958 Base-Backbone interact. energy: -0.765 local terms energy: -307.664178 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -63.077 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -90.828 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1053.795873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.795873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.595873 (E_RNA) where: Base-Base interactions energy: -638.547 where: short stacking energy: -279.834 Base-Backbone interact. energy: -0.806 local terms energy: -299.242772 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -58.521 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -86.813 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1055.758599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.758599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.158599 (E_RNA) where: Base-Base interactions energy: -663.438 where: short stacking energy: -292.793 Base-Backbone interact. energy: -1.709 local terms energy: -279.011380 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -82.384 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1026.146062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.146062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.946062 (E_RNA) where: Base-Base interactions energy: -641.671 where: short stacking energy: -264.013 Base-Backbone interact. energy: -0.212 local terms energy: -269.062854 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -78.805 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -911.073029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.073029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.473029 (E_RNA) where: Base-Base interactions energy: -553.148 where: short stacking energy: -235.877 Base-Backbone interact. energy: 1.333 local terms energy: -247.658472 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -68.062 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -953.158480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.158480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.958480 (E_RNA) where: Base-Base interactions energy: -582.530 where: short stacking energy: -252.903 Base-Backbone interact. energy: -1.082 local terms energy: -254.346047 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -78.362 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -823.759471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.759471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.159471 (E_RNA) where: Base-Base interactions energy: -475.498 where: short stacking energy: -211.663 Base-Backbone interact. energy: -0.333 local terms energy: -236.328245 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -791.193068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.193068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.793068 (E_RNA) where: Base-Base interactions energy: -441.269 where: short stacking energy: -190.492 Base-Backbone interact. energy: -0.143 local terms energy: -236.380801 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -716.605550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.605550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.005550 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -176.105 Base-Backbone interact. energy: 1.456 local terms energy: -200.132881 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -717.051250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.051250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.451250 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -171.878 Base-Backbone interact. energy: 0.320 local terms energy: -198.805286 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/vhl_os4-4a2f3fac_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1072.421481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.421481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.221481 (E_RNA) where: Base-Base interactions energy: -655.347 where: short stacking energy: -286.920 Base-Backbone interact. energy: -0.226 local terms energy: -301.647912 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -65.071 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -90.227 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1054.662482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.662482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.262482 (E_RNA) where: Base-Base interactions energy: -649.638 where: short stacking energy: -280.435 Base-Backbone interact. energy: -1.427 local terms energy: -290.198217 where: bonds (distance) C4'-P energy: -56.723 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -39.779 tors. eta vs tors. theta energy: -91.958 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1029.223715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.223715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.823715 (E_RNA) where: Base-Base interactions energy: -622.525 where: short stacking energy: -278.384 Base-Backbone interact. energy: -0.887 local terms energy: -292.411772 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -63.114 flat angles P-C4'-P energy: -42.818 tors. eta vs tors. theta energy: -85.058 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1033.734222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.734222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.534222 (E_RNA) where: Base-Base interactions energy: -639.318 where: short stacking energy: -282.985 Base-Backbone interact. energy: -0.355 local terms energy: -278.860793 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -85.158 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -965.430864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.430864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.230864 (E_RNA) where: Base-Base interactions energy: -587.173 where: short stacking energy: -262.335 Base-Backbone interact. energy: -0.660 local terms energy: -262.397817 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -77.213 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -886.170699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.170699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.970699 (E_RNA) where: Base-Base interactions energy: -531.713 where: short stacking energy: -231.158 Base-Backbone interact. energy: -0.762 local terms energy: -238.495354 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -68.123 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -820.245327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.245327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.045327 (E_RNA) where: Base-Base interactions energy: -455.477 where: short stacking energy: -209.754 Base-Backbone interact. energy: -1.378 local terms energy: -257.190235 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -56.292 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -61.132 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -760.838193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.838193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.438193 (E_RNA) where: Base-Base interactions energy: -414.542 where: short stacking energy: -185.793 Base-Backbone interact. energy: -1.553 local terms energy: -231.343615 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -752.346865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.346865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.946865 (E_RNA) where: Base-Base interactions energy: -427.103 where: short stacking energy: -185.097 Base-Backbone interact. energy: 0.950 local terms energy: -212.794159 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -714.232775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.232775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.832775 (E_RNA) where: Base-Base interactions energy: -405.977 where: short stacking energy: -163.157 Base-Backbone interact. energy: -1.190 local terms energy: -193.665923 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -44.838 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE